REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1lc0_1_A DATA FIRST_RESID 2 DATA SEQUENCE MITNSGKFGV VVVGVGRAGS VRLRDLKDPR SAAFLNLIGF VSRRELGSLD DATA SEQUENCE EVRQISLEDA LRSQEIDVAY ICSESSSHED YIRQFLQAGK HVLVEYPMTL DATA SEQUENCE SFAAAQELWE LAAQKGRVLH EEHVELLMEE FEFLRREVLG KELLKGSLRF DATA SEQUENCE TASPLEEERF GFPAFSGISR LTWLVSLFGE LSLISATLEE RKEDQYMKMT DATA SEQUENCE VQLETQNKGL LSWIEEKGPG LKRNRYVNFQ FTSGSLEEVP SVGVNKNIFL DATA SEQUENCE KDQDIFVQKL LDQVSAEDLA AEKKRIMHCL GLASDIQKLC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.294 176.300 -0.010 0.000 1.140 2 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 2 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 3 I N 3.762 124.326 120.570 -0.011 0.000 2.307 3 I HA 0.381 4.551 4.170 0.001 0.000 0.289 3 I C -0.562 175.547 176.117 -0.014 0.000 1.021 3 I CA -0.309 60.984 61.300 -0.012 0.000 1.224 3 I CB 1.625 39.619 38.000 -0.011 0.000 1.376 3 I HN 0.578 nan 8.210 nan 0.000 0.470 4 T N 5.196 119.741 114.554 -0.016 0.000 2.847 4 T HA 0.181 4.531 4.350 0.001 0.000 0.291 4 T C -0.122 174.564 174.700 -0.024 0.000 0.998 4 T CA -0.633 61.456 62.100 -0.020 0.000 0.967 4 T CB 0.953 69.809 68.868 -0.021 0.000 0.954 4 T HN 0.535 nan 8.240 nan 0.000 0.441 5 N N 2.650 121.335 118.700 -0.026 0.000 2.431 5 N HA 0.101 4.842 4.740 0.001 0.000 0.265 5 N C 0.218 175.703 175.510 -0.043 0.000 1.184 5 N CA -0.174 52.856 53.050 -0.032 0.000 0.943 5 N CB 0.461 38.930 38.487 -0.031 0.000 1.080 5 N HN 0.443 nan 8.380 nan 0.000 0.477 6 S N 2.358 118.031 115.700 -0.046 0.000 2.549 6 S HA 0.118 4.588 4.470 0.001 0.000 0.286 6 S C 1.288 175.835 174.600 -0.089 0.000 1.314 6 S CA -0.210 57.955 58.200 -0.058 0.000 1.062 6 S CB 0.674 63.844 63.200 -0.049 0.000 0.865 6 S HN 0.711 nan 8.310 nan 0.000 0.498 7 G N 4.165 112.906 108.800 -0.098 0.000 3.126 7 G HA2 0.160 4.121 3.960 0.001 0.000 0.224 7 G HA3 0.160 4.121 3.960 0.001 0.000 0.224 7 G C 0.150 174.923 174.900 -0.211 0.000 1.142 7 G CA -0.276 44.739 45.100 -0.142 0.000 0.759 7 G HN 0.614 nan 8.290 nan 0.000 0.550 8 K N 0.254 120.571 120.400 -0.138 0.000 2.154 8 K HA 0.372 4.692 4.320 0.001 0.000 0.264 8 K C -0.979 175.544 176.600 -0.127 0.000 1.008 8 K CA -0.519 55.727 56.287 -0.068 0.000 0.937 8 K CB 1.055 33.562 32.500 0.012 0.000 1.002 8 K HN 0.028 nan 8.250 nan 0.000 0.469 9 F N 0.707 120.707 119.950 0.083 0.000 2.438 9 F HA 0.192 4.719 4.527 0.001 0.000 0.356 9 F C 1.335 177.169 175.800 0.056 0.000 1.099 9 F CA -0.258 57.791 58.000 0.081 0.000 1.185 9 F CB 0.818 39.874 39.000 0.094 0.000 1.115 9 F HN 0.515 nan 8.300 nan 0.000 0.526 10 G N 3.019 111.930 108.800 0.185 0.000 2.364 10 G HA2 0.466 4.426 3.960 0.001 0.000 0.267 10 G HA3 0.466 4.426 3.960 0.001 0.000 0.267 10 G C -0.928 174.018 174.900 0.077 0.000 1.233 10 G CA -0.375 44.783 45.100 0.097 0.000 0.885 10 G HN 0.484 nan 8.290 nan 0.000 0.490 11 V N 2.817 122.722 119.914 -0.016 0.000 2.513 11 V HA 0.542 4.663 4.120 0.001 0.000 0.299 11 V C -0.133 175.853 176.094 -0.180 0.000 1.035 11 V CA -0.861 61.344 62.300 -0.159 0.000 0.889 11 V CB 1.686 33.295 31.823 -0.357 0.000 0.988 11 V HN 0.547 nan 8.190 nan 0.000 0.440 12 V N 5.794 125.575 119.914 -0.222 0.000 2.540 12 V HA 0.601 4.722 4.120 0.001 0.000 0.302 12 V C -0.564 175.385 176.094 -0.243 0.000 1.035 12 V CA -0.330 61.865 62.300 -0.175 0.000 0.873 12 V CB 2.234 33.988 31.823 -0.115 0.000 0.992 12 V HN 0.643 nan 8.190 nan 0.000 0.428 13 V N 7.238 127.073 119.914 -0.132 0.000 2.407 13 V HA 0.431 4.551 4.120 0.001 0.000 0.278 13 V C -0.125 175.930 176.094 -0.065 0.000 1.037 13 V CA -0.426 61.819 62.300 -0.090 0.000 0.900 13 V CB 1.653 33.460 31.823 -0.026 0.000 0.983 13 V HN 0.654 nan 8.190 nan 0.000 0.459 14 V N 4.136 123.950 119.914 -0.167 0.000 2.328 14 V HA 0.849 4.970 4.120 0.001 0.000 0.278 14 V C 0.539 176.524 176.094 -0.182 0.000 1.021 14 V CA 0.153 62.309 62.300 -0.240 0.000 0.838 14 V CB 0.727 32.226 31.823 -0.541 0.000 0.999 14 V HN 1.268 nan 8.190 nan 0.000 0.447 15 G N 3.619 112.378 108.800 -0.068 0.000 3.439 15 G HA2 0.009 3.970 3.960 0.001 0.000 0.686 15 G HA3 0.009 3.970 3.960 0.001 0.000 0.686 15 G C -0.383 174.484 174.900 -0.055 0.000 1.075 15 G CA -0.351 44.732 45.100 -0.028 0.000 0.926 15 G HN 1.670 nan 8.290 nan 0.000 0.485 16 V N 1.711 121.582 119.914 -0.071 0.000 3.039 16 V HA 0.710 4.831 4.120 0.001 0.000 0.369 16 V C 1.408 177.429 176.094 -0.123 0.000 1.344 16 V CA 0.862 63.067 62.300 -0.159 0.000 1.270 16 V CB -0.085 31.534 31.823 -0.341 0.000 1.284 16 V HN 1.593 nan 8.190 nan 0.000 0.518 17 G N 0.770 109.525 108.800 -0.075 0.000 2.468 17 G HA2 0.143 4.103 3.960 0.001 0.000 0.264 17 G HA3 0.143 4.103 3.960 0.001 0.000 0.264 17 G C 0.765 175.620 174.900 -0.074 0.000 1.460 17 G CA 0.141 45.209 45.100 -0.054 0.000 1.060 17 G HN 0.407 nan 8.290 nan 0.000 0.543 18 R N -0.927 119.539 120.500 -0.056 0.000 2.083 18 R HA -0.093 4.248 4.340 0.001 0.000 0.237 18 R C 2.873 179.091 176.300 -0.137 0.000 1.137 18 R CA 1.805 57.856 56.100 -0.082 0.000 0.951 18 R CB -0.626 29.642 30.300 -0.054 0.000 0.851 18 R HN 0.463 nan 8.270 nan 0.000 0.434 19 A N 0.045 122.782 122.820 -0.139 0.000 1.908 19 A HA -0.101 4.219 4.320 0.001 0.000 0.218 19 A C 2.340 179.808 177.584 -0.193 0.000 1.181 19 A CA 1.825 53.734 52.037 -0.214 0.000 0.627 19 A CB -1.246 17.660 19.000 -0.158 0.000 0.818 19 A HN 0.598 nan 8.150 nan 0.000 0.445 20 G N -1.054 107.666 108.800 -0.133 0.000 2.408 20 G HA2 -0.100 3.860 3.960 0.001 0.000 0.217 20 G HA3 -0.100 3.860 3.960 0.001 0.000 0.217 20 G C 1.789 176.615 174.900 -0.124 0.000 1.150 20 G CA 1.233 46.266 45.100 -0.112 0.000 0.776 20 G HN 0.485 nan 8.290 nan 0.000 0.542 21 S N -0.106 115.509 115.700 -0.141 0.000 2.382 21 S HA -0.088 4.382 4.470 0.001 0.000 0.228 21 S C 2.484 177.012 174.600 -0.121 0.000 1.027 21 S CA 0.996 59.115 58.200 -0.135 0.000 0.991 21 S CB -0.155 62.970 63.200 -0.125 0.000 0.823 21 S HN 0.181 nan 8.310 nan 0.000 0.469 22 V N 2.134 121.950 119.914 -0.163 0.000 2.343 22 V HA -0.134 3.986 4.120 0.001 0.000 0.247 22 V C 2.580 178.603 176.094 -0.119 0.000 1.051 22 V CA 1.477 63.663 62.300 -0.189 0.000 1.036 22 V CB -0.504 31.082 31.823 -0.394 0.000 0.654 22 V HN 0.321 nan 8.190 nan 0.000 0.451 23 R N -0.259 120.182 120.500 -0.098 0.000 2.092 23 R HA -0.019 4.322 4.340 0.001 0.000 0.231 23 R C 2.191 178.521 176.300 0.050 0.000 1.119 23 R CA 1.216 57.339 56.100 0.038 0.000 0.970 23 R CB -0.948 29.438 30.300 0.143 0.000 0.864 23 R HN 0.438 nan 8.270 nan 0.000 0.440 24 L N 0.301 121.518 121.223 -0.009 0.000 2.017 24 L HA -0.131 4.209 4.340 0.001 0.000 0.208 24 L C 2.885 179.751 176.870 -0.006 0.000 1.073 24 L CA 1.402 56.231 54.840 -0.018 0.000 0.745 24 L CB -0.452 41.570 42.059 -0.061 0.000 0.894 24 L HN 0.168 nan 8.230 nan 0.000 0.432 25 R N 0.327 120.817 120.500 -0.018 0.000 2.080 25 R HA -0.205 4.135 4.340 0.001 0.000 0.236 25 R C 1.805 178.119 176.300 0.023 0.000 1.137 25 R CA 2.206 58.303 56.100 -0.005 0.000 0.943 25 R CB -0.260 30.030 30.300 -0.018 0.000 0.846 25 R HN 0.305 nan 8.270 nan 0.000 0.431 26 D N 0.669 121.093 120.400 0.039 0.000 2.178 26 D HA -0.123 4.517 4.640 0.001 0.000 0.201 26 D C 1.909 178.260 176.300 0.086 0.000 0.980 26 D CA 0.828 54.872 54.000 0.074 0.000 0.842 26 D CB -0.111 40.752 40.800 0.106 0.000 0.948 26 D HN 0.288 nan 8.370 nan 0.000 0.472 27 L N 0.191 121.462 121.223 0.079 0.000 2.362 27 L HA -0.103 4.238 4.340 0.001 0.000 0.219 27 L C 1.905 178.806 176.870 0.051 0.000 1.134 27 L CA 0.982 55.865 54.840 0.071 0.000 0.807 27 L CB -0.034 42.043 42.059 0.031 0.000 0.927 27 L HN -0.036 nan 8.230 nan 0.000 0.447 28 K N -1.119 119.305 120.400 0.041 0.000 2.379 28 K HA 0.009 4.329 4.320 0.001 0.000 0.194 28 K C 0.603 177.225 176.600 0.036 0.000 1.031 28 K CA -0.142 56.164 56.287 0.032 0.000 1.037 28 K CB 0.118 32.631 32.500 0.022 0.000 0.824 28 K HN 0.185 nan 8.250 nan 0.000 0.516 29 D N 1.308 121.736 120.400 0.048 0.000 2.399 29 D HA -0.001 4.639 4.640 0.001 0.000 0.241 29 D C -1.864 174.467 176.300 0.050 0.000 1.133 29 D CA -1.620 52.410 54.000 0.049 0.000 0.890 29 D CB 1.366 42.203 40.800 0.062 0.000 1.201 29 D HN -0.174 nan 8.370 nan 0.000 0.432 30 P HA -0.096 nan 4.420 nan 0.000 0.218 30 P C 0.921 178.252 177.300 0.052 0.000 1.146 30 P CA 1.103 64.225 63.100 0.036 0.000 0.813 30 P CB 0.177 31.895 31.700 0.029 0.000 0.778 31 R N -1.172 119.370 120.500 0.070 0.000 2.328 31 R HA 0.062 4.402 4.340 0.001 0.000 0.207 31 R C 1.466 177.847 176.300 0.134 0.000 1.056 31 R CA 0.902 57.061 56.100 0.098 0.000 1.016 31 R CB -0.278 30.080 30.300 0.096 0.000 0.872 31 R HN 0.183 nan 8.270 nan 0.000 0.471 32 S N -0.454 115.316 115.700 0.116 0.000 2.512 32 S HA 0.168 4.639 4.470 0.001 0.000 0.216 32 S C 1.618 176.284 174.600 0.111 0.000 1.006 32 S CA 0.188 58.474 58.200 0.143 0.000 0.915 32 S CB 1.007 64.281 63.200 0.125 0.000 0.824 32 S HN 0.373 nan 8.310 nan 0.000 0.497 33 A N 1.970 124.823 122.820 0.055 0.000 1.902 33 A HA 0.126 4.447 4.320 0.001 0.000 0.217 33 A C 2.263 179.806 177.584 -0.069 0.000 1.181 33 A CA 1.641 53.679 52.037 0.002 0.000 0.623 33 A CB -0.888 18.105 19.000 -0.012 0.000 0.818 33 A HN 0.508 nan 8.150 nan 0.000 0.443 34 A N -1.925 120.792 122.820 -0.171 0.000 2.014 34 A HA 0.207 4.527 4.320 0.001 0.000 0.218 34 A C 1.623 178.815 177.584 -0.653 0.000 1.163 34 A CA 1.307 53.050 52.037 -0.491 0.000 0.652 34 A CB -0.443 18.085 19.000 -0.788 0.000 0.808 34 A HN 0.531 nan 8.150 nan 0.000 0.449 35 F N -1.589 118.414 119.950 0.088 0.000 2.784 35 F HA 0.425 4.953 4.527 0.000 0.000 0.323 35 F C 0.108 176.034 175.800 0.209 0.000 1.085 35 F CA -0.266 57.825 58.000 0.152 0.000 1.196 35 F CB 0.450 39.546 39.000 0.161 0.000 1.053 35 F HN -0.112 nan 8.300 nan 0.000 0.578 36 L N 0.463 121.852 121.223 0.277 0.000 2.381 36 L HA 0.480 4.820 4.340 0.001 0.000 0.268 36 L C -0.775 176.163 176.870 0.114 0.000 0.997 36 L CA -0.751 54.222 54.840 0.222 0.000 0.818 36 L CB 1.846 44.026 42.059 0.202 0.000 1.310 36 L HN -0.091 nan 8.230 nan 0.000 0.416 37 N N 2.497 121.249 118.700 0.088 0.000 2.448 37 N HA 0.272 5.012 4.740 0.001 0.000 0.279 37 N C -1.425 174.093 175.510 0.013 0.000 1.025 37 N CA -0.568 52.505 53.050 0.040 0.000 0.898 37 N CB 2.284 40.789 38.487 0.029 0.000 1.303 37 N HN 0.418 nan 8.380 nan 0.000 0.495 38 L N 5.743 126.965 121.223 -0.002 0.000 2.456 38 L HA 0.212 4.553 4.340 0.001 0.000 0.277 38 L C 0.974 177.837 176.870 -0.012 0.000 1.124 38 L CA 0.256 55.081 54.840 -0.025 0.000 0.880 38 L CB 0.104 42.155 42.059 -0.013 0.000 1.192 38 L HN 0.508 nan 8.230 nan 0.000 0.463 39 I N 3.915 124.472 120.570 -0.023 0.000 2.494 39 I HA 0.340 4.511 4.170 0.001 0.000 0.250 39 I C 1.216 177.321 176.117 -0.021 0.000 1.112 39 I CA 1.018 62.307 61.300 -0.017 0.000 1.438 39 I CB -1.430 36.561 38.000 -0.015 0.000 1.111 39 I HN 0.738 nan 8.210 nan 0.000 0.431 40 G N 0.533 109.322 108.800 -0.019 0.000 2.336 40 G HA2 0.372 4.332 3.960 0.001 0.000 0.286 40 G HA3 0.372 4.332 3.960 0.001 0.000 0.286 40 G C -1.765 173.160 174.900 0.040 0.000 1.269 40 G CA -0.460 44.628 45.100 -0.021 0.000 0.873 40 G HN 0.076 nan 8.290 nan 0.000 0.494 41 F N -1.179 118.744 119.950 -0.045 0.000 2.613 41 F HA 0.872 5.400 4.527 0.001 0.000 0.314 41 F C -0.915 174.866 175.800 -0.033 0.000 1.075 41 F CA -1.554 56.412 58.000 -0.057 0.000 0.945 41 F CB 1.858 40.825 39.000 -0.055 0.000 1.310 41 F HN 0.430 nan 8.300 nan 0.000 0.467 42 V N 2.024 122.024 119.914 0.144 0.000 2.459 42 V HA 0.704 4.825 4.120 0.001 0.000 0.295 42 V C -0.571 175.658 176.094 0.224 0.000 1.029 42 V CA -0.306 62.048 62.300 0.089 0.000 0.874 42 V CB 1.364 33.225 31.823 0.064 0.000 0.985 42 V HN 0.985 nan 8.190 nan 0.000 0.438 43 S N 3.566 119.400 115.700 0.224 0.000 2.546 43 S HA 0.522 4.993 4.470 0.001 0.000 0.274 43 S C 0.373 175.071 174.600 0.164 0.000 1.121 43 S CA -0.747 57.590 58.200 0.228 0.000 0.887 43 S CB 1.848 65.245 63.200 0.327 0.000 1.094 43 S HN 0.690 nan 8.310 nan 0.000 0.474 44 R N 1.073 121.662 120.500 0.148 0.000 2.313 44 R HA 0.232 4.573 4.340 0.001 0.000 0.199 44 R C 0.438 176.790 176.300 0.087 0.000 0.958 44 R CA 0.429 56.599 56.100 0.116 0.000 1.047 44 R CB 0.192 30.559 30.300 0.112 0.000 0.955 44 R HN 0.373 nan 8.270 nan 0.000 0.481 45 R N 0.174 120.733 120.500 0.097 0.000 2.720 45 R HA 0.158 4.498 4.340 0.001 0.000 0.272 45 R C -0.556 175.800 176.300 0.094 0.000 0.991 45 R CA -0.781 55.367 56.100 0.080 0.000 1.010 45 R CB 1.142 31.485 30.300 0.071 0.000 1.141 45 R HN -0.190 nan 8.270 nan 0.000 0.494 46 E N 2.124 122.366 120.200 0.071 0.000 1.856 46 E HA 0.086 4.436 4.350 0.001 0.000 0.263 46 E C 0.102 176.751 176.600 0.083 0.000 1.137 46 E CA 0.103 56.543 56.400 0.066 0.000 1.007 46 E CB 0.019 29.744 29.700 0.042 0.000 1.117 46 E HN 0.482 nan 8.360 nan 0.000 0.438 47 L N 1.016 122.321 121.223 0.137 0.000 2.298 47 L HA 0.230 4.570 4.340 0.001 0.000 0.209 47 L C 1.840 178.803 176.870 0.155 0.000 1.084 47 L CA 0.564 55.503 54.840 0.166 0.000 0.816 47 L CB -0.078 42.141 42.059 0.267 0.000 0.967 47 L HN 0.759 nan 8.230 nan 0.000 0.460 48 G N 0.337 109.208 108.800 0.120 0.000 2.708 48 G HA2 -0.354 3.606 3.960 0.001 0.000 0.229 48 G HA3 -0.354 3.606 3.960 0.001 0.000 0.229 48 G C 0.367 175.307 174.900 0.067 0.000 1.236 48 G CA 0.438 45.569 45.100 0.051 0.000 0.749 48 G HN 0.604 nan 8.290 nan 0.000 0.515 49 S N -1.432 114.394 115.700 0.209 0.000 2.627 49 S HA 0.695 5.165 4.470 0.001 0.000 0.268 49 S C -1.375 173.405 174.600 0.300 0.000 1.130 49 S CA -0.475 57.895 58.200 0.283 0.000 0.819 49 S CB 1.753 65.029 63.200 0.128 0.000 1.100 49 S HN 1.124 nan 8.310 nan 0.000 0.465 50 L N 1.927 123.312 121.223 0.270 0.000 2.518 50 L HA 0.516 4.856 4.340 0.001 0.000 0.262 50 L C -0.700 176.208 176.870 0.062 0.000 0.982 50 L CA -0.358 54.522 54.840 0.067 0.000 0.873 50 L CB 1.051 43.027 42.059 -0.139 0.000 1.198 50 L HN 1.016 nan 8.230 nan 0.000 0.427 51 D N 1.109 121.533 120.400 0.041 0.000 3.497 51 D HA -0.271 4.369 4.640 0.001 0.000 0.178 51 D C 1.064 177.393 176.300 0.048 0.000 1.185 51 D CA 1.729 55.748 54.000 0.032 0.000 1.091 51 D CB -0.085 40.725 40.800 0.017 0.000 0.574 51 D HN 0.755 nan 8.370 nan 0.000 0.650 52 E N 0.806 121.031 120.200 0.041 0.000 2.502 52 E HA 0.059 4.409 4.350 0.001 0.000 0.194 52 E C 0.297 176.932 176.600 0.058 0.000 1.062 52 E CA 0.336 56.760 56.400 0.041 0.000 0.867 52 E CB -0.063 29.653 29.700 0.027 0.000 0.888 52 E HN 0.281 nan 8.360 nan 0.000 0.510 53 V N 3.748 123.719 119.914 0.096 0.000 2.432 53 V HA 0.194 4.314 4.120 0.001 0.000 0.271 53 V C 0.715 176.924 176.094 0.192 0.000 1.046 53 V CA -0.648 61.740 62.300 0.147 0.000 0.945 53 V CB 0.608 32.555 31.823 0.205 0.000 0.992 53 V HN 0.245 nan 8.190 nan 0.000 0.471 54 R N 3.909 124.438 120.500 0.049 0.000 2.500 54 R HA 0.532 4.873 4.340 0.001 0.000 0.277 54 R C -0.244 175.794 176.300 -0.438 0.000 1.026 54 R CA -0.721 55.329 56.100 -0.083 0.000 1.058 54 R CB 1.356 31.608 30.300 -0.081 0.000 1.078 54 R HN 0.701 nan 8.270 nan 0.000 0.509 55 Q N 2.172 121.581 119.800 -0.651 0.000 2.259 55 Q HA 0.361 4.701 4.340 0.001 0.000 0.249 55 Q C -1.019 174.683 176.000 -0.496 0.000 0.914 55 Q CA -0.446 54.697 55.803 -1.100 0.000 0.904 55 Q CB 0.978 29.243 28.738 -0.788 0.000 1.213 55 Q HN 0.626 nan 8.270 nan 0.000 0.428 56 I N 2.423 122.744 120.570 -0.415 0.000 2.545 56 I HA 0.237 4.407 4.170 0.001 0.000 0.292 56 I C -0.043 176.002 176.117 -0.119 0.000 1.040 56 I CA -0.910 60.275 61.300 -0.192 0.000 1.068 56 I CB 2.145 40.068 38.000 -0.128 0.000 1.251 56 I HN 0.709 nan 8.210 nan 0.000 0.424 57 S N 4.860 120.520 115.700 -0.066 0.000 2.579 57 S HA 0.105 4.576 4.470 0.001 0.000 0.275 57 S C 0.911 175.518 174.600 0.012 0.000 1.345 57 S CA -0.557 57.630 58.200 -0.022 0.000 1.031 57 S CB 1.155 64.344 63.200 -0.018 0.000 0.892 57 S HN 0.632 nan 8.310 nan 0.000 0.529 58 L N 1.952 123.201 121.223 0.045 0.000 2.012 58 L HA -0.149 4.191 4.340 0.001 0.000 0.210 58 L C 2.668 179.532 176.870 -0.010 0.000 1.073 58 L CA 2.503 57.383 54.840 0.067 0.000 0.748 58 L CB -1.349 40.773 42.059 0.106 0.000 0.891 58 L HN 0.985 nan 8.230 nan 0.000 0.431 59 E N -1.580 118.608 120.200 -0.020 0.000 2.085 59 E HA -0.269 4.081 4.350 0.001 0.000 0.194 59 E C 1.566 178.144 176.600 -0.037 0.000 0.994 59 E CA 1.569 57.943 56.400 -0.043 0.000 0.801 59 E CB -0.667 29.015 29.700 -0.031 0.000 0.743 59 E HN 0.497 nan 8.360 nan 0.000 0.453 60 D N 1.225 121.614 120.400 -0.020 0.000 2.144 60 D HA -0.030 4.611 4.640 0.001 0.000 0.200 60 D C 2.012 178.314 176.300 0.004 0.000 0.978 60 D CA 1.547 55.538 54.000 -0.014 0.000 0.833 60 D CB -0.269 40.520 40.800 -0.019 0.000 0.961 60 D HN 0.337 nan 8.370 nan 0.000 0.470 61 A N 0.527 123.365 122.820 0.030 0.000 1.902 61 A HA -0.107 4.213 4.320 0.001 0.000 0.217 61 A C 2.306 179.953 177.584 0.105 0.000 1.181 61 A CA 0.867 52.969 52.037 0.108 0.000 0.623 61 A CB -0.726 18.414 19.000 0.233 0.000 0.818 61 A HN 0.217 nan 8.150 nan 0.000 0.443 62 L N -1.234 119.961 121.223 -0.046 0.000 2.141 62 L HA -0.118 4.223 4.340 0.001 0.000 0.209 62 L C 2.700 179.543 176.870 -0.046 0.000 1.094 62 L CA 0.834 55.589 54.840 -0.142 0.000 0.763 62 L CB -0.387 41.512 42.059 -0.267 0.000 0.908 62 L HN 0.245 nan 8.230 nan 0.000 0.437 63 R N -0.390 120.094 120.500 -0.028 0.000 2.161 63 R HA 0.087 4.427 4.340 0.001 0.000 0.213 63 R C 1.119 177.422 176.300 0.005 0.000 1.055 63 R CA 0.133 56.224 56.100 -0.015 0.000 0.996 63 R CB -0.313 29.976 30.300 -0.019 0.000 0.901 63 R HN 0.133 nan 8.270 nan 0.000 0.456 64 S N 1.469 117.180 115.700 0.020 0.000 2.546 64 S HA -0.074 4.396 4.470 0.001 0.000 0.290 64 S C 1.126 175.746 174.600 0.033 0.000 1.262 64 S CA -0.007 58.208 58.200 0.025 0.000 1.083 64 S CB 0.892 64.113 63.200 0.034 0.000 0.859 64 S HN 0.299 nan 8.310 nan 0.000 0.495 65 Q N 3.077 122.889 119.800 0.021 0.000 2.331 65 Q HA -0.065 4.275 4.340 0.001 0.000 0.203 65 Q C 1.844 177.860 176.000 0.026 0.000 0.944 65 Q CA 1.328 57.144 55.803 0.022 0.000 0.892 65 Q CB 0.028 28.772 28.738 0.010 0.000 0.983 65 Q HN 0.985 nan 8.270 nan 0.000 0.482 66 E N -0.292 119.922 120.200 0.024 0.000 2.230 66 E HA -0.041 4.309 4.350 0.001 0.000 0.192 66 E C 0.139 176.766 176.600 0.044 0.000 0.987 66 E CA 0.077 56.491 56.400 0.023 0.000 0.841 66 E CB -0.020 29.686 29.700 0.011 0.000 0.783 66 E HN 0.300 nan 8.360 nan 0.000 0.481 67 I N 2.958 123.562 120.570 0.057 0.000 2.436 67 I HA -0.009 4.161 4.170 0.001 0.000 0.289 67 I C 0.227 176.414 176.117 0.115 0.000 1.083 67 I CA -0.034 61.313 61.300 0.079 0.000 1.372 67 I CB 0.778 38.831 38.000 0.090 0.000 1.408 67 I HN 0.111 nan 8.210 nan 0.000 0.516 68 D N 5.203 125.699 120.400 0.160 0.000 2.423 68 D HA 0.150 4.791 4.640 0.001 0.000 0.212 68 D C 0.077 176.551 176.300 0.290 0.000 1.060 68 D CA 0.746 54.891 54.000 0.242 0.000 0.872 68 D CB 1.272 42.305 40.800 0.388 0.000 1.012 68 D HN 0.207 nan 8.370 nan 0.000 0.503 69 V N 0.702 120.751 119.914 0.225 0.000 2.841 69 V HA 0.682 4.802 4.120 0.001 0.000 0.310 69 V C -0.840 175.250 176.094 -0.007 0.000 1.090 69 V CA -1.100 61.329 62.300 0.215 0.000 0.930 69 V CB 2.176 34.187 31.823 0.313 0.000 1.014 69 V HN 0.073 nan 8.190 nan 0.000 0.425 70 A N 2.928 125.695 122.820 -0.087 0.000 2.343 70 A HA 0.862 5.183 4.320 0.001 0.000 0.316 70 A C -1.675 175.828 177.584 -0.136 0.000 1.104 70 A CA -0.442 51.359 52.037 -0.393 0.000 0.768 70 A CB 1.063 19.393 19.000 -1.116 0.000 1.213 70 A HN 0.634 nan 8.150 nan 0.000 0.456 71 Y N 2.808 122.884 120.300 -0.374 0.000 2.353 71 Y HA 0.377 4.927 4.550 0.001 0.000 0.340 71 Y C 0.039 175.724 175.900 -0.359 0.000 0.972 71 Y CA -1.656 56.242 58.100 -0.337 0.000 1.157 71 Y CB 1.171 39.480 38.460 -0.252 0.000 1.157 71 Y HN 0.397 nan 8.280 nan 0.000 0.495 72 I N 4.120 124.548 120.570 -0.237 0.000 2.291 72 I HA 0.131 4.302 4.170 0.001 0.000 0.290 72 I C 0.276 176.220 176.117 -0.288 0.000 1.050 72 I CA -0.146 60.977 61.300 -0.296 0.000 1.245 72 I CB 0.325 38.143 38.000 -0.304 0.000 1.405 72 I HN 0.661 nan 8.210 nan 0.000 0.478 73 C N 3.282 122.478 119.300 -0.172 0.000 3.243 73 C HA 0.134 4.594 4.460 0.001 0.000 0.286 73 C C 1.604 176.595 174.990 0.002 0.000 1.373 73 C CA -0.349 58.610 59.018 -0.098 0.000 1.749 73 C CB -1.053 26.628 27.740 -0.098 0.000 2.313 73 C HN 0.814 nan 8.230 nan 0.000 0.644 74 S N 1.804 117.546 115.700 0.071 0.000 2.633 74 S HA 0.275 4.746 4.470 0.001 0.000 0.257 74 S C 0.174 174.818 174.600 0.074 0.000 1.265 74 S CA -0.163 58.100 58.200 0.105 0.000 0.980 74 S CB 0.264 63.599 63.200 0.225 0.000 1.017 74 S HN 0.580 nan 8.310 nan 0.000 0.577 75 E N 0.606 120.727 120.200 -0.130 0.000 2.415 75 E HA 0.026 4.377 4.350 0.001 0.000 0.262 75 E C 1.224 177.486 176.600 -0.564 0.000 1.038 75 E CA 0.425 56.561 56.400 -0.441 0.000 0.921 75 E CB 0.545 29.885 29.700 -0.600 0.000 0.950 75 E HN 0.721 nan 8.360 nan 0.000 0.438 76 S N 2.503 117.740 115.700 -0.771 0.000 2.387 76 S HA -0.269 4.201 4.470 0.001 0.000 0.230 76 S C 1.805 176.067 174.600 -0.564 0.000 1.035 76 S CA 1.689 59.303 58.200 -0.977 0.000 1.014 76 S CB -0.880 62.043 63.200 -0.461 0.000 0.836 76 S HN 0.670 nan 8.310 nan 0.000 0.466 77 S N 1.862 117.350 115.700 -0.353 0.000 2.500 77 S HA -0.047 4.423 4.470 0.001 0.000 0.239 77 S C 1.790 176.295 174.600 -0.159 0.000 0.989 77 S CA 0.955 59.028 58.200 -0.211 0.000 0.951 77 S CB -0.769 62.335 63.200 -0.160 0.000 0.759 77 S HN 0.869 nan 8.310 nan 0.000 0.523 78 S N -0.166 115.447 115.700 -0.144 0.000 2.540 78 S HA 0.219 4.689 4.470 0.001 0.000 0.218 78 S C 1.280 175.952 174.600 0.120 0.000 0.977 78 S CA -0.386 57.778 58.200 -0.060 0.000 0.918 78 S CB -0.775 62.411 63.200 -0.023 0.000 0.806 78 S HN 0.704 nan 8.310 nan 0.000 0.496 79 H N 1.582 120.665 119.070 0.022 0.000 2.290 79 H HA -0.083 4.473 4.556 0.001 0.000 0.298 79 H C 2.293 177.650 175.328 0.048 0.000 1.087 79 H CA 1.593 57.679 56.048 0.064 0.000 1.291 79 H CB -0.065 29.703 29.762 0.011 0.000 1.369 79 H HN 0.537 nan 8.280 nan 0.000 0.492 80 E N 0.845 121.122 120.200 0.128 0.000 2.049 80 E HA -0.270 4.081 4.350 0.001 0.000 0.198 80 E C 1.921 178.541 176.600 0.033 0.000 1.007 80 E CA 1.888 58.315 56.400 0.046 0.000 0.809 80 E CB -0.061 29.638 29.700 -0.002 0.000 0.749 80 E HN 0.380 nan 8.360 nan 0.000 0.450 81 D N -1.086 119.308 120.400 -0.010 0.000 2.104 81 D HA -0.194 4.446 4.640 0.001 0.000 0.194 81 D C 1.868 178.185 176.300 0.029 0.000 0.994 81 D CA 1.470 55.438 54.000 -0.053 0.000 0.830 81 D CB -0.281 40.417 40.800 -0.170 0.000 0.959 81 D HN 0.360 nan 8.370 nan 0.000 0.452 82 Y N 0.061 120.408 120.300 0.079 0.000 2.181 82 Y HA -0.115 4.436 4.550 0.001 0.000 0.288 82 Y C 2.407 178.430 175.900 0.204 0.000 1.146 82 Y CA 0.555 58.753 58.100 0.163 0.000 1.164 82 Y CB -0.043 38.520 38.460 0.173 0.000 0.982 82 Y HN 0.048 nan 8.280 nan 0.000 0.515 83 I N -0.213 120.515 120.570 0.263 0.000 2.179 83 I HA -0.353 3.818 4.170 0.001 0.000 0.242 83 I C 2.643 178.834 176.117 0.123 0.000 1.088 83 I CA 1.416 62.802 61.300 0.144 0.000 1.357 83 I CB -0.416 37.593 38.000 0.014 0.000 1.051 83 I HN 0.144 nan 8.210 nan 0.000 0.409 84 R N 0.835 121.378 120.500 0.073 0.000 2.083 84 R HA -0.226 4.114 4.340 0.001 0.000 0.237 84 R C 2.347 178.666 176.300 0.032 0.000 1.137 84 R CA 1.775 57.893 56.100 0.031 0.000 0.951 84 R CB -0.170 30.131 30.300 0.003 0.000 0.851 84 R HN 0.444 nan 8.270 nan 0.000 0.434 85 Q N -0.813 119.006 119.800 0.032 0.000 2.050 85 Q HA -0.185 4.156 4.340 0.001 0.000 0.202 85 Q C 2.014 177.938 176.000 -0.128 0.000 0.980 85 Q CA 1.776 57.537 55.803 -0.071 0.000 0.840 85 Q CB -0.131 28.531 28.738 -0.126 0.000 0.898 85 Q HN 0.334 nan 8.270 nan 0.000 0.424 86 F N 0.473 120.450 119.950 0.046 0.000 2.206 86 F HA -0.119 4.409 4.527 0.001 0.000 0.298 86 F C 2.051 177.858 175.800 0.011 0.000 1.090 86 F CA 0.833 58.851 58.000 0.029 0.000 1.323 86 F CB -0.143 38.876 39.000 0.031 0.000 1.028 86 F HN 0.006 nan 8.300 nan 0.000 0.492 87 L N -0.601 120.718 121.223 0.160 0.000 2.056 87 L HA -0.234 4.107 4.340 0.001 0.000 0.207 87 L C 2.414 179.307 176.870 0.039 0.000 1.078 87 L CA 1.321 56.210 54.840 0.082 0.000 0.749 87 L CB -0.762 41.324 42.059 0.045 0.000 0.901 87 L HN 0.173 nan 8.230 nan 0.000 0.433 88 Q N -0.224 119.586 119.800 0.017 0.000 2.170 88 Q HA -0.173 4.168 4.340 0.001 0.000 0.203 88 Q C 2.140 178.131 176.000 -0.015 0.000 0.976 88 Q CA 1.505 57.304 55.803 -0.006 0.000 0.858 88 Q CB -0.207 28.517 28.738 -0.024 0.000 0.907 88 Q HN 0.545 nan 8.270 nan 0.000 0.433 89 A N 0.005 122.811 122.820 -0.024 0.000 2.238 89 A HA 0.266 4.587 4.320 0.001 0.000 0.208 89 A C 1.399 178.988 177.584 0.008 0.000 1.177 89 A CA 0.787 52.807 52.037 -0.029 0.000 0.804 89 A CB -0.239 18.711 19.000 -0.084 0.000 0.823 89 A HN 0.462 nan 8.150 nan 0.000 0.482 90 G N -1.010 107.799 108.800 0.016 0.000 2.132 90 G HA2 -0.208 3.752 3.960 0.001 0.000 0.228 90 G HA3 -0.208 3.752 3.960 0.001 0.000 0.228 90 G C -0.076 174.812 174.900 -0.020 0.000 1.000 90 G CA 0.448 45.545 45.100 -0.004 0.000 0.693 90 G HN 0.501 nan 8.290 nan 0.000 0.515 91 K N 0.783 121.213 120.400 0.051 0.000 2.123 91 K HA 0.646 4.966 4.320 0.001 0.000 0.259 91 K C 0.525 177.150 176.600 0.042 0.000 0.960 91 K CA -0.816 55.511 56.287 0.068 0.000 0.872 91 K CB 0.659 33.306 32.500 0.245 0.000 1.079 91 K HN 0.332 nan 8.250 nan 0.000 0.440 92 H N 0.279 119.452 119.070 0.171 0.000 2.690 92 H HA 0.248 4.805 4.556 0.001 0.000 0.365 92 H C -0.412 175.032 175.328 0.193 0.000 1.142 92 H CA -0.046 56.115 56.048 0.187 0.000 1.417 92 H CB 0.803 30.683 29.762 0.197 0.000 1.446 92 H HN 0.087 nan 8.280 nan 0.000 0.599 93 V N 4.084 124.186 119.914 0.313 0.000 2.686 93 V HA 0.131 4.251 4.120 0.001 0.000 0.306 93 V C -0.307 175.782 176.094 -0.008 0.000 1.065 93 V CA -0.760 61.605 62.300 0.108 0.000 0.894 93 V CB 2.681 34.522 31.823 0.029 0.000 1.004 93 V HN 0.460 nan 8.190 nan 0.000 0.424 94 L N 6.367 127.427 121.223 -0.272 0.000 2.329 94 L HA 0.876 5.216 4.340 0.001 0.000 0.279 94 L C -1.273 175.378 176.870 -0.364 0.000 1.014 94 L CA -0.271 54.257 54.840 -0.521 0.000 0.814 94 L CB 1.901 43.218 42.059 -1.237 0.000 1.257 94 L HN 0.504 nan 8.230 nan 0.000 0.424 95 V N 3.934 123.670 119.914 -0.298 0.000 2.760 95 V HA 0.413 4.533 4.120 0.001 0.000 0.309 95 V C -0.381 175.537 176.094 -0.294 0.000 1.077 95 V CA -0.960 61.132 62.300 -0.346 0.000 0.910 95 V CB 2.248 33.862 31.823 -0.349 0.000 1.008 95 V HN 0.722 nan 8.190 nan 0.000 0.424 96 E N 2.483 122.493 120.200 -0.316 0.000 2.383 96 E HA 0.201 4.551 4.350 0.001 0.000 0.264 96 E C -0.571 175.953 176.600 -0.127 0.000 1.050 96 E CA -0.245 56.038 56.400 -0.195 0.000 0.896 96 E CB 0.741 30.348 29.700 -0.156 0.000 0.982 96 E HN 0.685 nan 8.360 nan 0.000 0.424 97 Y N 0.960 121.182 120.300 -0.130 0.000 2.578 97 Y HA 0.285 4.835 4.550 0.000 0.000 0.339 97 Y C -2.213 173.755 175.900 0.113 0.000 1.231 97 Y CA -2.283 55.763 58.100 -0.089 0.000 1.461 97 Y CB -0.367 37.855 38.460 -0.397 0.000 1.323 97 Y HN 0.217 nan 8.280 nan 0.000 0.590 98 P HA 0.146 nan 4.420 nan 0.000 0.288 98 P C 0.257 177.783 177.300 0.377 0.000 1.267 98 P CA -0.604 62.750 63.100 0.423 0.000 0.815 98 P CB 1.669 33.665 31.700 0.493 0.000 0.989 99 M N 1.233 121.006 119.600 0.289 0.000 2.213 99 M HA -0.005 4.476 4.480 0.001 0.000 0.263 99 M C 0.425 176.844 176.300 0.197 0.000 1.062 99 M CA 1.466 56.878 55.300 0.187 0.000 1.105 99 M CB -1.038 31.602 32.600 0.066 0.000 1.385 99 M HN 0.389 nan 8.290 nan 0.000 0.417 100 T N -2.436 112.233 114.554 0.192 0.000 2.731 100 T HA 0.553 4.904 4.350 0.001 0.000 0.300 100 T C -0.123 174.579 174.700 0.004 0.000 1.283 100 T CA -1.036 61.117 62.100 0.087 0.000 1.005 100 T CB 1.470 70.375 68.868 0.061 0.000 1.420 100 T HN 0.259 nan 8.240 nan 0.000 0.503 101 L N 0.858 121.946 121.223 -0.226 0.000 3.066 101 L HA 0.495 4.835 4.340 0.001 0.000 0.265 101 L C 0.568 177.047 176.870 -0.652 0.000 1.232 101 L CA -0.297 54.077 54.840 -0.777 0.000 1.031 101 L CB 0.671 42.391 42.059 -0.565 0.000 1.379 101 L HN 0.788 nan 8.230 nan 0.000 0.563 102 S N -1.209 114.400 115.700 -0.152 0.000 2.614 102 S HA 0.279 4.749 4.470 0.001 0.000 0.275 102 S C 0.207 174.947 174.600 0.233 0.000 1.161 102 S CA -0.621 57.615 58.200 0.059 0.000 0.969 102 S CB 1.170 64.374 63.200 0.007 0.000 1.059 102 S HN 0.207 nan 8.310 nan 0.000 0.482 103 F N 5.330 125.397 119.950 0.195 0.000 2.102 103 F HA 0.078 4.605 4.527 0.001 0.000 0.298 103 F C 2.239 178.125 175.800 0.143 0.000 1.105 103 F CA 2.263 60.376 58.000 0.189 0.000 1.239 103 F CB -0.681 38.415 39.000 0.160 0.000 0.991 103 F HN 0.764 nan 8.300 nan 0.000 0.474 104 A N 0.527 123.401 122.820 0.091 0.000 1.908 104 A HA -0.109 4.211 4.320 0.001 0.000 0.218 104 A C 2.426 179.971 177.584 -0.064 0.000 1.181 104 A CA 2.017 54.035 52.037 -0.031 0.000 0.627 104 A CB -1.636 17.410 19.000 0.077 0.000 0.818 104 A HN 0.543 nan 8.150 nan 0.000 0.445 105 A N -0.253 122.559 122.820 -0.014 0.000 1.933 105 A HA 0.161 4.481 4.320 0.001 0.000 0.218 105 A C 2.492 180.055 177.584 -0.035 0.000 1.175 105 A CA 2.069 54.094 52.037 -0.019 0.000 0.628 105 A CB -0.966 18.030 19.000 -0.008 0.000 0.814 105 A HN 1.075 nan 8.150 nan 0.000 0.444 106 A N -0.685 122.120 122.820 -0.027 0.000 1.902 106 A HA -0.212 4.109 4.320 0.001 0.000 0.217 106 A C 2.119 179.731 177.584 0.047 0.000 1.181 106 A CA 1.631 53.671 52.037 0.005 0.000 0.623 106 A CB -0.570 18.501 19.000 0.118 0.000 0.818 106 A HN 0.655 nan 8.150 nan 0.000 0.443 107 Q N -0.856 118.894 119.800 -0.082 0.000 2.096 107 Q HA -0.226 4.114 4.340 0.001 0.000 0.204 107 Q C 2.171 178.197 176.000 0.044 0.000 0.982 107 Q CA 1.585 57.368 55.803 -0.034 0.000 0.850 107 Q CB -0.214 28.398 28.738 -0.210 0.000 0.901 107 Q HN 0.845 nan 8.270 nan 0.000 0.422 108 E N 0.849 121.045 120.200 -0.007 0.000 2.085 108 E HA -0.203 4.147 4.350 0.001 0.000 0.194 108 E C 1.997 178.598 176.600 0.002 0.000 0.994 108 E CA 0.840 57.242 56.400 0.003 0.000 0.801 108 E CB -0.020 29.673 29.700 -0.012 0.000 0.743 108 E HN 0.340 nan 8.360 nan 0.000 0.453 109 L N -0.764 120.429 121.223 -0.051 0.000 2.093 109 L HA -0.143 4.197 4.340 0.001 0.000 0.208 109 L C 2.333 179.118 176.870 -0.143 0.000 1.085 109 L CA 1.068 55.829 54.840 -0.131 0.000 0.755 109 L CB -0.520 41.398 42.059 -0.236 0.000 0.904 109 L HN 0.291 nan 8.230 nan 0.000 0.435 110 W N 0.789 122.094 121.300 0.008 0.000 2.388 110 W HA -0.145 4.515 4.660 0.000 0.000 0.294 110 W C 2.555 179.085 176.519 0.020 0.000 1.212 110 W CA 0.762 58.118 57.345 0.019 0.000 1.271 110 W CB -0.051 29.411 29.460 0.004 0.000 1.126 110 W HN 0.129 nan 8.180 nan 0.000 0.535 111 E N -0.098 120.230 120.200 0.214 0.000 2.072 111 E HA -0.230 4.120 4.350 0.001 0.000 0.191 111 E C 2.027 178.684 176.600 0.094 0.000 0.985 111 E CA 1.251 57.731 56.400 0.134 0.000 0.801 111 E CB -0.542 29.210 29.700 0.087 0.000 0.750 111 E HN 0.149 nan 8.360 nan 0.000 0.452 112 L N 1.160 122.420 121.223 0.062 0.000 2.046 112 L HA -0.112 4.228 4.340 0.001 0.000 0.208 112 L C 2.225 179.126 176.870 0.051 0.000 1.077 112 L CA 1.963 56.826 54.840 0.039 0.000 0.747 112 L CB -0.653 41.412 42.059 0.011 0.000 0.896 112 L HN 0.029 nan 8.230 nan 0.000 0.432 113 A N -0.399 122.456 122.820 0.058 0.000 1.908 113 A HA -0.149 4.171 4.320 0.001 0.000 0.218 113 A C 2.465 180.120 177.584 0.119 0.000 1.181 113 A CA 2.034 54.121 52.037 0.083 0.000 0.627 113 A CB -1.241 17.811 19.000 0.085 0.000 0.818 113 A HN 0.589 nan 8.150 nan 0.000 0.445 114 A N -0.830 122.076 122.820 0.143 0.000 1.902 114 A HA -0.235 4.086 4.320 0.001 0.000 0.217 114 A C 2.232 179.868 177.584 0.087 0.000 1.181 114 A CA 1.848 53.961 52.037 0.126 0.000 0.623 114 A CB -0.660 18.417 19.000 0.128 0.000 0.818 114 A HN 0.680 nan 8.150 nan 0.000 0.443 115 Q N -0.416 119.427 119.800 0.073 0.000 2.077 115 Q HA -0.219 4.121 4.340 0.001 0.000 0.206 115 Q C 1.072 177.099 176.000 0.045 0.000 0.989 115 Q CA 1.756 57.590 55.803 0.052 0.000 0.853 115 Q CB -0.096 28.668 28.738 0.042 0.000 0.907 115 Q HN 0.427 nan 8.270 nan 0.000 0.418 116 K N -0.647 119.780 120.400 0.045 0.000 2.444 116 K HA 0.084 4.405 4.320 0.001 0.000 0.193 116 K C 0.876 177.498 176.600 0.037 0.000 1.024 116 K CA 0.747 57.053 56.287 0.032 0.000 1.077 116 K CB 0.263 32.775 32.500 0.021 0.000 0.833 116 K HN 0.464 nan 8.250 nan 0.000 0.517 117 G N 2.709 111.547 108.800 0.064 0.000 2.249 117 G HA2 -0.269 3.692 3.960 0.001 0.000 0.273 117 G HA3 -0.269 3.692 3.960 0.001 0.000 0.273 117 G C -0.138 174.832 174.900 0.117 0.000 1.036 117 G CA 0.210 45.361 45.100 0.085 0.000 0.824 117 G HN 0.127 nan 8.290 nan 0.000 0.504 118 R N -0.930 119.642 120.500 0.121 0.000 2.643 118 R HA 0.636 4.976 4.340 0.001 0.000 0.272 118 R C 0.255 176.746 176.300 0.318 0.000 0.995 118 R CA -1.000 55.219 56.100 0.197 0.000 1.032 118 R CB 1.260 31.604 30.300 0.073 0.000 1.126 118 R HN 0.120 nan 8.270 nan 0.000 0.505 119 V N 2.977 123.203 119.914 0.521 0.000 2.498 119 V HA 0.210 4.330 4.120 0.001 0.000 0.279 119 V C -0.173 176.119 176.094 0.331 0.000 1.048 119 V CA -0.591 61.886 62.300 0.295 0.000 0.967 119 V CB 1.183 33.017 31.823 0.018 0.000 0.988 119 V HN 0.415 nan 8.190 nan 0.000 0.473 120 L N 5.602 126.996 121.223 0.286 0.000 2.349 120 L HA 0.611 4.952 4.340 0.001 0.000 0.278 120 L C -0.850 176.179 176.870 0.264 0.000 0.996 120 L CA -0.254 54.652 54.840 0.110 0.000 0.825 120 L CB 1.433 43.316 42.059 -0.295 0.000 1.243 120 L HN 0.784 nan 8.230 nan 0.000 0.412 121 H N 2.948 122.091 119.070 0.122 0.000 2.658 121 H HA 0.441 4.997 4.556 0.001 0.000 0.337 121 H C -1.279 174.069 175.328 0.033 0.000 1.009 121 H CA -0.417 55.735 56.048 0.173 0.000 1.231 121 H CB 1.330 31.246 29.762 0.257 0.000 1.508 121 H HN 0.736 nan 8.280 nan 0.000 0.517 122 E N 4.721 124.784 120.200 -0.227 0.000 2.081 122 E HA 0.065 4.415 4.350 0.001 0.000 0.276 122 E C -0.526 175.860 176.600 -0.356 0.000 0.950 122 E CA -0.789 55.511 56.400 -0.167 0.000 0.776 122 E CB 0.726 30.495 29.700 0.116 0.000 1.094 122 E HN 0.648 nan 8.360 nan 0.000 0.402 123 E N 4.747 124.768 120.200 -0.297 0.000 2.376 123 E HA -0.074 4.276 4.350 0.001 0.000 0.266 123 E C -1.040 175.429 176.600 -0.219 0.000 1.009 123 E CA 0.312 56.607 56.400 -0.175 0.000 0.902 123 E CB 0.483 30.155 29.700 -0.046 0.000 0.972 123 E HN 0.637 nan 8.360 nan 0.000 0.439 124 H N 4.870 123.936 119.070 -0.006 0.000 2.429 124 H HA 0.111 4.667 4.556 0.001 0.000 0.231 124 H C 1.017 176.293 175.328 -0.087 0.000 1.416 124 H CA -0.024 56.005 56.048 -0.032 0.000 1.443 124 H CB 0.710 30.392 29.762 -0.134 0.000 1.591 124 H HN 0.418 nan 8.280 nan 0.000 0.507 125 V N -0.267 119.613 119.914 -0.056 0.000 2.867 125 V HA -0.200 3.920 4.120 0.001 0.000 0.260 125 V C 2.168 178.230 176.094 -0.052 0.000 1.099 125 V CA 1.771 63.968 62.300 -0.171 0.000 1.122 125 V CB -0.174 31.339 31.823 -0.517 0.000 0.708 125 V HN 0.526 nan 8.190 nan 0.000 0.490 126 E N 1.648 121.847 120.200 -0.001 0.000 2.204 126 E HA -0.219 4.131 4.350 0.001 0.000 0.195 126 E C 1.924 178.602 176.600 0.131 0.000 0.990 126 E CA 1.700 58.151 56.400 0.085 0.000 0.821 126 E CB -0.590 29.061 29.700 -0.081 0.000 0.750 126 E HN 0.665 nan 8.360 nan 0.000 0.477 127 L N 0.381 121.526 121.223 -0.131 0.000 2.599 127 L HA 0.109 4.450 4.340 0.001 0.000 0.230 127 L C 1.976 178.775 176.870 -0.117 0.000 1.141 127 L CA 0.186 54.749 54.840 -0.462 0.000 0.877 127 L CB -0.090 41.698 42.059 -0.452 0.000 1.009 127 L HN 0.060 nan 8.230 nan 0.000 0.447 128 L N -1.121 120.102 121.223 -0.000 0.000 2.693 128 L HA 0.220 4.561 4.340 0.001 0.000 0.235 128 L C 0.647 177.576 176.870 0.099 0.000 1.127 128 L CA -0.258 54.611 54.840 0.047 0.000 0.914 128 L CB 0.100 42.156 42.059 -0.005 0.000 1.193 128 L HN 0.217 nan 8.230 nan 0.000 0.502 129 M N 0.145 119.846 119.600 0.169 0.000 2.243 129 M HA 0.008 4.489 4.480 0.001 0.000 0.341 129 M C 1.232 177.651 176.300 0.199 0.000 1.130 129 M CA 0.305 55.729 55.300 0.207 0.000 1.162 129 M CB 0.986 33.787 32.600 0.334 0.000 1.497 129 M HN 0.034 nan 8.290 nan 0.000 0.456 130 E N 0.999 121.290 120.200 0.152 0.000 2.118 130 E HA -0.224 4.126 4.350 0.001 0.000 0.195 130 E C 1.446 178.128 176.600 0.137 0.000 0.992 130 E CA 1.508 57.981 56.400 0.122 0.000 0.804 130 E CB 0.109 29.865 29.700 0.095 0.000 0.741 130 E HN 0.599 nan 8.360 nan 0.000 0.458 131 E N -0.011 120.291 120.200 0.170 0.000 2.153 131 E HA -0.161 4.190 4.350 0.001 0.000 0.194 131 E C 1.523 178.154 176.600 0.052 0.000 0.988 131 E CA 0.762 57.251 56.400 0.149 0.000 0.811 131 E CB -0.202 29.676 29.700 0.296 0.000 0.746 131 E HN 0.262 nan 8.360 nan 0.000 0.466 132 F N 1.241 121.136 119.950 -0.092 0.000 2.293 132 F HA -0.075 4.453 4.527 0.001 0.000 0.297 132 F C 1.956 177.646 175.800 -0.185 0.000 1.089 132 F CA 0.850 58.638 58.000 -0.354 0.000 1.377 132 F CB 0.358 39.161 39.000 -0.327 0.000 1.051 132 F HN -0.091 nan 8.300 nan 0.000 0.511 133 E N 0.095 120.276 120.200 -0.032 0.000 2.110 133 E HA -0.261 4.089 4.350 0.001 0.000 0.193 133 E C 2.077 178.594 176.600 -0.139 0.000 0.988 133 E CA 1.336 57.688 56.400 -0.079 0.000 0.804 133 E CB -0.853 28.859 29.700 0.020 0.000 0.745 133 E HN 0.538 nan 8.360 nan 0.000 0.458 134 F N 1.479 121.310 119.950 -0.198 0.000 2.095 134 F HA -0.191 4.336 4.527 0.000 0.000 0.298 134 F C 2.196 177.840 175.800 -0.261 0.000 1.104 134 F CA 1.259 59.154 58.000 -0.177 0.000 1.232 134 F CB -0.215 38.718 39.000 -0.113 0.000 0.987 134 F HN -0.087 nan 8.300 nan 0.000 0.475 135 L N 0.044 121.174 121.223 -0.154 0.000 2.083 135 L HA -0.197 4.144 4.340 0.001 0.000 0.209 135 L C 2.639 179.183 176.870 -0.543 0.000 1.083 135 L CA 1.366 56.003 54.840 -0.338 0.000 0.752 135 L CB -0.639 41.106 42.059 -0.524 0.000 0.899 135 L HN 0.087 nan 8.230 nan 0.000 0.433 136 R N -0.353 119.722 120.500 -0.709 0.000 2.083 136 R HA -0.219 4.121 4.340 0.001 0.000 0.237 136 R C 2.420 178.489 176.300 -0.384 0.000 1.137 136 R CA 1.557 57.321 56.100 -0.560 0.000 0.951 136 R CB -0.332 29.693 30.300 -0.459 0.000 0.851 136 R HN 0.130 nan 8.270 nan 0.000 0.434 137 R N 1.129 121.405 120.500 -0.373 0.000 2.075 137 R HA -0.145 4.196 4.340 0.001 0.000 0.232 137 R C 2.007 178.080 176.300 -0.378 0.000 1.126 137 R CA 1.807 57.706 56.100 -0.335 0.000 0.963 137 R CB -0.263 29.839 30.300 -0.330 0.000 0.858 137 R HN 0.127 nan 8.270 nan 0.000 0.435 138 E N -0.162 119.750 120.200 -0.480 0.000 2.051 138 E HA -0.128 4.222 4.350 0.001 0.000 0.192 138 E C 1.740 178.093 176.600 -0.412 0.000 0.991 138 E CA 1.902 58.031 56.400 -0.451 0.000 0.799 138 E CB -0.219 29.225 29.700 -0.427 0.000 0.748 138 E HN 0.247 nan 8.360 nan 0.000 0.449 139 V N -0.648 119.072 119.914 -0.324 0.000 3.041 139 V HA 0.106 4.226 4.120 0.001 0.000 0.260 139 V C 1.183 177.133 176.094 -0.240 0.000 1.105 139 V CA 0.207 62.344 62.300 -0.272 0.000 1.125 139 V CB -0.785 30.955 31.823 -0.139 0.000 0.730 139 V HN 0.194 nan 8.190 nan 0.000 0.479 140 L N 3.236 124.313 121.223 -0.243 0.000 2.628 140 L HA 0.491 4.831 4.340 0.001 0.000 0.274 140 L C 1.376 178.147 176.870 -0.165 0.000 1.209 140 L CA 1.605 56.334 54.840 -0.185 0.000 0.930 140 L CB -0.252 41.698 42.059 -0.182 0.000 1.183 140 L HN 0.671 nan 8.230 nan 0.000 0.492 141 G N 2.863 111.594 108.800 -0.115 0.000 2.155 141 G HA2 -0.292 3.669 3.960 0.001 0.000 0.257 141 G HA3 -0.292 3.669 3.960 0.001 0.000 0.257 141 G C 0.481 175.325 174.900 -0.094 0.000 0.983 141 G CA 0.607 45.651 45.100 -0.093 0.000 0.676 141 G HN 0.607 nan 8.290 nan 0.000 0.528 142 K N -0.100 120.232 120.400 -0.113 0.000 2.221 142 K HA 0.570 4.890 4.320 0.001 0.000 0.243 142 K C -0.568 176.078 176.600 0.078 0.000 0.968 142 K CA -0.854 55.373 56.287 -0.100 0.000 0.846 142 K CB 1.241 33.487 32.500 -0.424 0.000 1.141 142 K HN 0.043 nan 8.250 nan 0.000 0.434 143 E N 2.337 122.634 120.200 0.162 0.000 2.129 143 E HA 0.148 4.499 4.350 0.001 0.000 0.268 143 E C -0.934 175.820 176.600 0.256 0.000 0.900 143 E CA -0.842 55.661 56.400 0.172 0.000 0.755 143 E CB 1.353 31.105 29.700 0.086 0.000 1.117 143 E HN 0.301 nan 8.360 nan 0.000 0.410 144 L N 4.074 125.391 121.223 0.157 0.000 2.360 144 L HA 0.123 4.463 4.340 0.001 0.000 0.276 144 L C 0.488 177.250 176.870 -0.180 0.000 1.121 144 L CA 0.382 55.136 54.840 -0.143 0.000 0.845 144 L CB 0.266 42.015 42.059 -0.517 0.000 1.143 144 L HN 0.613 nan 8.230 nan 0.000 0.452 145 L N 4.199 125.303 121.223 -0.198 0.000 2.262 145 L HA 0.240 4.580 4.340 0.001 0.000 0.197 145 L C 0.419 177.184 176.870 -0.175 0.000 1.073 145 L CA 0.354 55.114 54.840 -0.134 0.000 0.800 145 L CB -0.206 41.806 42.059 -0.077 0.000 0.987 145 L HN 0.718 nan 8.230 nan 0.000 0.470 146 K N -0.971 119.298 120.400 -0.218 0.000 2.579 146 K HA 0.693 5.013 4.320 0.001 0.000 0.284 146 K C -1.029 175.453 176.600 -0.197 0.000 0.990 146 K CA -0.798 55.378 56.287 -0.185 0.000 0.880 146 K CB 2.152 34.597 32.500 -0.092 0.000 1.488 146 K HN -0.037 nan 8.250 nan 0.000 0.425 147 G N -0.067 108.668 108.800 -0.107 0.000 2.523 147 G HA2 0.535 4.496 3.960 0.001 0.000 0.291 147 G HA3 0.535 4.496 3.960 0.001 0.000 0.291 147 G C -1.688 173.322 174.900 0.183 0.000 1.450 147 G CA -0.541 44.611 45.100 0.087 0.000 0.790 147 G HN 0.981 nan 8.290 nan 0.000 0.496 148 S N -1.184 114.709 115.700 0.322 0.000 2.546 148 S HA 0.785 5.255 4.470 0.001 0.000 0.274 148 S C -1.610 173.199 174.600 0.348 0.000 1.121 148 S CA -0.816 57.553 58.200 0.281 0.000 0.887 148 S CB 2.122 65.424 63.200 0.172 0.000 1.094 148 S HN 1.625 nan 8.310 nan 0.000 0.474 149 L N 1.859 123.307 121.223 0.376 0.000 2.441 149 L HA 0.718 5.058 4.340 0.001 0.000 0.270 149 L C -0.656 176.459 176.870 0.408 0.000 0.973 149 L CA -0.370 54.703 54.840 0.388 0.000 0.842 149 L CB 1.737 44.067 42.059 0.451 0.000 1.239 149 L HN 0.990 nan 8.230 nan 0.000 0.406 150 R N 4.198 124.914 120.500 0.360 0.000 2.621 150 R HA 0.639 4.980 4.340 0.001 0.000 0.292 150 R C -2.086 174.459 176.300 0.407 0.000 0.969 150 R CA -0.569 55.732 56.100 0.335 0.000 0.887 150 R CB 1.512 31.927 30.300 0.192 0.000 1.180 150 R HN 0.592 nan 8.270 nan 0.000 0.450 151 F N 3.045 123.109 119.950 0.190 0.000 2.518 151 F HA 0.414 4.942 4.527 0.000 0.000 0.323 151 F C -0.717 175.144 175.800 0.101 0.000 1.129 151 F CA -0.231 57.855 58.000 0.142 0.000 0.920 151 F CB 2.073 41.136 39.000 0.105 0.000 1.160 151 F HN 0.605 nan 8.300 nan 0.000 0.440 152 T N 2.736 117.058 114.554 -0.387 0.000 2.918 152 T HA 0.979 5.329 4.350 0.001 0.000 0.286 152 T C -0.609 173.854 174.700 -0.394 0.000 1.026 152 T CA -0.284 61.680 62.100 -0.227 0.000 1.031 152 T CB 1.799 70.616 68.868 -0.084 0.000 1.046 152 T HN 1.136 nan 8.240 nan 0.000 0.479 153 A N 1.370 124.109 122.820 -0.136 0.000 2.467 153 A HA 0.759 5.080 4.320 0.001 0.000 0.301 153 A C -0.282 177.286 177.584 -0.026 0.000 1.126 153 A CA -1.008 50.985 52.037 -0.074 0.000 0.632 153 A CB 0.619 19.669 19.000 0.082 0.000 1.331 153 A HN 0.873 nan 8.150 nan 0.000 0.482 154 S N 0.975 116.662 115.700 -0.021 0.000 2.632 154 S HA 0.575 5.046 4.470 0.001 0.000 0.267 154 S C -2.477 172.097 174.600 -0.044 0.000 1.276 154 S CA -0.677 57.508 58.200 -0.026 0.000 0.998 154 S CB 0.296 63.477 63.200 -0.032 0.000 0.953 154 S HN 0.519 nan 8.310 nan 0.000 0.547 155 P HA 0.145 nan 4.420 nan 0.000 0.265 155 P C -1.149 176.081 177.300 -0.116 0.000 1.187 155 P CA -0.059 63.002 63.100 -0.064 0.000 0.766 155 P CB 0.294 31.970 31.700 -0.039 0.000 0.820 156 L N 2.884 124.026 121.223 -0.136 0.000 2.381 156 L HA 0.287 4.628 4.340 0.001 0.000 0.274 156 L C -0.256 176.529 176.870 -0.142 0.000 0.988 156 L CA -0.420 54.277 54.840 -0.239 0.000 0.824 156 L CB 1.457 43.371 42.059 -0.242 0.000 1.263 156 L HN 0.277 nan 8.230 nan 0.000 0.410 157 E N 3.740 123.860 120.200 -0.134 0.000 2.406 157 E HA -0.090 4.261 4.350 0.001 0.000 0.247 157 E C 0.545 177.264 176.600 0.198 0.000 1.160 157 E CA 0.389 56.837 56.400 0.080 0.000 0.950 157 E CB 0.476 30.295 29.700 0.198 0.000 0.993 157 E HN 0.643 nan 8.360 nan 0.000 0.472 158 E N 3.766 124.035 120.200 0.116 0.000 2.150 158 E HA -0.229 4.121 4.350 0.001 0.000 0.193 158 E C 0.894 177.572 176.600 0.129 0.000 0.985 158 E CA 0.966 57.446 56.400 0.132 0.000 0.814 158 E CB 0.266 30.026 29.700 0.100 0.000 0.752 158 E HN 0.523 nan 8.360 nan 0.000 0.466 159 E N -0.128 120.135 120.200 0.105 0.000 2.160 159 E HA -0.188 4.162 4.350 0.001 0.000 0.195 159 E C 2.097 178.720 176.600 0.038 0.000 0.991 159 E CA 1.029 57.466 56.400 0.062 0.000 0.810 159 E CB 0.060 29.791 29.700 0.051 0.000 0.742 159 E HN 0.223 nan 8.360 nan 0.000 0.466 160 R N -1.026 119.525 120.500 0.085 0.000 2.221 160 R HA 0.123 4.464 4.340 0.001 0.000 0.195 160 R C 1.356 177.520 176.300 -0.228 0.000 0.956 160 R CA 0.265 56.323 56.100 -0.071 0.000 1.064 160 R CB 0.265 30.514 30.300 -0.084 0.000 1.049 160 R HN 0.085 nan 8.270 nan 0.000 0.534 161 F N 0.456 120.387 119.950 -0.031 0.000 2.721 161 F HA 0.365 4.892 4.527 0.001 0.000 0.301 161 F C 1.153 176.956 175.800 0.006 0.000 1.096 161 F CA 0.406 58.389 58.000 -0.029 0.000 1.308 161 F CB 0.590 39.585 39.000 -0.008 0.000 1.086 161 F HN 0.118 nan 8.300 nan 0.000 0.587 162 G N 0.584 109.484 108.800 0.168 0.000 2.707 162 G HA2 -0.231 3.729 3.960 0.001 0.000 0.686 162 G HA3 -0.231 3.729 3.960 0.001 0.000 0.686 162 G C -0.610 174.440 174.900 0.250 0.000 1.315 162 G CA -1.041 44.155 45.100 0.160 0.000 0.832 162 G HN 0.069 nan 8.290 nan 0.000 0.573 163 F N 2.081 122.124 119.950 0.154 0.000 2.595 163 F HA 0.441 4.969 4.527 0.001 0.000 0.359 163 F C -0.407 175.520 175.800 0.211 0.000 1.147 163 F CA -0.695 57.414 58.000 0.181 0.000 1.341 163 F CB 0.952 40.099 39.000 0.246 0.000 1.104 163 F HN 0.258 nan 8.300 nan 0.000 0.603 164 P HA -0.248 nan 4.420 nan 0.000 0.217 164 P C 1.027 178.233 177.300 -0.157 0.000 1.148 164 P CA 2.716 65.578 63.100 -0.396 0.000 0.834 164 P CB -0.091 31.222 31.700 -0.645 0.000 0.783 165 A N -2.436 120.343 122.820 -0.067 0.000 2.015 165 A HA -0.123 4.198 4.320 0.001 0.000 0.219 165 A C 1.804 179.512 177.584 0.207 0.000 1.163 165 A CA 1.257 53.383 52.037 0.150 0.000 0.646 165 A CB -1.457 17.687 19.000 0.239 0.000 0.806 165 A HN 0.119 nan 8.150 nan 0.000 0.448 166 F N 0.388 120.527 119.950 0.315 0.000 2.220 166 F HA -0.059 4.468 4.527 0.001 0.000 0.290 166 F C 2.934 178.893 175.800 0.266 0.000 1.080 166 F CA 1.388 59.558 58.000 0.283 0.000 1.318 166 F CB -0.304 38.850 39.000 0.256 0.000 1.063 166 F HN 0.292 nan 8.300 nan 0.000 0.498 167 S N -0.503 115.441 115.700 0.406 0.000 2.399 167 S HA -0.062 4.408 4.470 0.001 0.000 0.231 167 S C 1.937 176.712 174.600 0.292 0.000 1.022 167 S CA 1.159 59.550 58.200 0.318 0.000 0.983 167 S CB -0.987 62.350 63.200 0.229 0.000 0.803 167 S HN 0.283 nan 8.310 nan 0.000 0.480 168 G N 0.247 109.195 108.800 0.247 0.000 3.707 168 G HA2 0.417 4.377 3.960 0.001 0.000 0.286 168 G HA3 0.417 4.377 3.960 0.001 0.000 0.286 168 G C 0.699 175.740 174.900 0.235 0.000 1.112 168 G CA -0.365 44.859 45.100 0.207 0.000 0.861 168 G HN 0.507 nan 8.290 nan 0.000 0.534 169 I N 1.270 121.947 120.570 0.179 0.000 2.850 169 I HA -0.189 3.981 4.170 0.001 0.000 0.266 169 I C 2.783 178.739 176.117 -0.269 0.000 1.257 169 I CA 1.295 62.594 61.300 -0.002 0.000 1.465 169 I CB 0.266 38.306 38.000 0.067 0.000 1.091 169 I HN 0.335 nan 8.210 nan 0.000 0.467 170 S N 0.412 115.878 115.700 -0.389 0.000 2.402 170 S HA -0.192 4.278 4.470 0.001 0.000 0.229 170 S C 2.036 176.332 174.600 -0.506 0.000 1.021 170 S CA 0.665 58.542 58.200 -0.538 0.000 0.974 170 S CB -0.316 62.546 63.200 -0.564 0.000 0.800 170 S HN 0.359 nan 8.310 nan 0.000 0.484 171 R N 0.923 121.138 120.500 -0.475 0.000 2.075 171 R HA 0.253 4.593 4.340 0.001 0.000 0.232 171 R C 2.288 178.220 176.300 -0.614 0.000 1.126 171 R CA 1.040 56.837 56.100 -0.505 0.000 0.963 171 R CB -1.175 28.978 30.300 -0.245 0.000 0.858 171 R HN 0.461 nan 8.270 nan 0.000 0.435 172 L N 0.243 120.888 121.223 -0.964 0.000 2.083 172 L HA -0.123 4.217 4.340 0.001 0.000 0.209 172 L C 1.603 178.235 176.870 -0.397 0.000 1.083 172 L CA 1.974 56.252 54.840 -0.937 0.000 0.752 172 L CB -0.826 40.612 42.059 -1.034 0.000 0.899 172 L HN 0.173 nan 8.230 nan 0.000 0.433 173 T N -1.481 112.874 114.554 -0.331 0.000 2.788 173 T HA -0.205 4.145 4.350 0.001 0.000 0.268 173 T C 1.405 176.061 174.700 -0.073 0.000 1.044 173 T CA 1.580 63.536 62.100 -0.241 0.000 1.139 173 T CB -0.458 68.195 68.868 -0.358 0.000 0.867 173 T HN 0.434 nan 8.240 nan 0.000 0.454 174 W N 1.588 122.738 121.300 -0.250 0.000 2.335 174 W HA 0.024 4.685 4.660 0.001 0.000 0.311 174 W C 2.089 178.630 176.519 0.037 0.000 1.213 174 W CA 0.334 57.646 57.345 -0.055 0.000 1.274 174 W CB -1.125 28.386 29.460 0.085 0.000 1.148 174 W HN 0.238 nan 8.180 nan 0.000 0.498 175 L N -0.928 120.432 121.223 0.228 0.000 2.017 175 L HA -0.238 4.103 4.340 0.001 0.000 0.208 175 L C 2.175 179.115 176.870 0.117 0.000 1.073 175 L CA 1.115 56.077 54.840 0.202 0.000 0.745 175 L CB -1.433 40.711 42.059 0.142 0.000 0.894 175 L HN -0.224 nan 8.230 nan 0.000 0.432 176 V N -1.095 118.842 119.914 0.039 0.000 2.427 176 V HA -0.254 3.867 4.120 0.001 0.000 0.248 176 V C 2.693 178.775 176.094 -0.020 0.000 1.051 176 V CA 1.896 64.214 62.300 0.030 0.000 1.048 176 V CB -0.128 31.718 31.823 0.038 0.000 0.666 176 V HN 0.441 nan 8.190 nan 0.000 0.456 177 S N -0.470 115.210 115.700 -0.034 0.000 2.368 177 S HA -0.095 4.376 4.470 0.001 0.000 0.224 177 S C 1.893 176.467 174.600 -0.044 0.000 1.029 177 S CA 1.497 59.682 58.200 -0.025 0.000 0.988 177 S CB -0.198 62.986 63.200 -0.027 0.000 0.838 177 S HN 0.514 nan 8.310 nan 0.000 0.462 178 L N -0.873 120.254 121.223 -0.160 0.000 2.095 178 L HA 0.141 4.482 4.340 0.001 0.000 0.204 178 L C 1.466 177.933 176.870 -0.672 0.000 1.080 178 L CA 1.127 55.628 54.840 -0.564 0.000 0.759 178 L CB -0.294 41.122 42.059 -1.072 0.000 0.914 178 L HN 0.342 nan 8.230 nan 0.000 0.439 179 F N -0.636 119.289 119.950 -0.042 0.000 2.682 179 F HA 0.435 4.963 4.527 0.001 0.000 0.308 179 F C 1.282 177.047 175.800 -0.058 0.000 1.093 179 F CA 0.063 58.024 58.000 -0.065 0.000 1.244 179 F CB 0.364 39.303 39.000 -0.103 0.000 1.052 179 F HN 0.102 nan 8.300 nan 0.000 0.573 180 G N 1.066 109.895 108.800 0.048 0.000 2.728 180 G HA2 -0.204 3.756 3.960 0.001 0.000 0.294 180 G HA3 -0.204 3.756 3.960 0.001 0.000 0.294 180 G C -0.574 174.299 174.900 -0.044 0.000 1.342 180 G CA -1.061 44.029 45.100 -0.016 0.000 0.866 180 G HN 0.209 nan 8.290 nan 0.000 0.534 181 E N -0.437 119.656 120.200 -0.178 0.000 2.413 181 E HA 0.364 4.715 4.350 0.001 0.000 0.263 181 E C 0.376 176.946 176.600 -0.050 0.000 1.015 181 E CA 0.302 56.476 56.400 -0.376 0.000 0.916 181 E CB 0.460 29.746 29.700 -0.690 0.000 0.947 181 E HN 0.456 nan 8.360 nan 0.000 0.440 182 L N 1.243 122.593 121.223 0.213 0.000 2.333 182 L HA 0.407 4.747 4.340 0.001 0.000 0.269 182 L C -0.090 176.881 176.870 0.168 0.000 1.010 182 L CA -0.889 54.053 54.840 0.170 0.000 0.818 182 L CB 1.975 44.127 42.059 0.155 0.000 1.306 182 L HN 0.356 nan 8.230 nan 0.000 0.430 183 S N 1.753 117.505 115.700 0.087 0.000 2.489 183 S HA 0.494 4.965 4.470 0.001 0.000 0.291 183 S C -0.609 174.019 174.600 0.047 0.000 1.151 183 S CA -0.491 57.745 58.200 0.060 0.000 1.082 183 S CB 1.619 64.840 63.200 0.035 0.000 1.019 183 S HN 0.348 nan 8.310 nan 0.000 0.492 184 L N 5.056 126.298 121.223 0.032 0.000 2.281 184 L HA 0.354 4.694 4.340 0.001 0.000 0.285 184 L C 0.459 177.343 176.870 0.024 0.000 1.074 184 L CA 0.254 55.112 54.840 0.031 0.000 0.817 184 L CB 0.023 42.090 42.059 0.014 0.000 1.168 184 L HN 0.622 nan 8.230 nan 0.000 0.434 185 I N 2.123 122.711 120.570 0.030 0.000 2.729 185 I HA 0.180 4.350 4.170 0.001 0.000 0.256 185 I C 0.788 176.917 176.117 0.019 0.000 1.115 185 I CA 0.947 62.259 61.300 0.021 0.000 1.446 185 I CB -0.762 37.250 38.000 0.021 0.000 1.176 185 I HN 0.762 nan 8.210 nan 0.000 0.446 186 S N -0.130 115.585 115.700 0.026 0.000 2.587 186 S HA 0.824 5.295 4.470 0.001 0.000 0.269 186 S C -1.102 173.513 174.600 0.024 0.000 1.154 186 S CA -0.456 57.756 58.200 0.020 0.000 0.824 186 S CB 2.489 65.698 63.200 0.015 0.000 1.118 186 S HN 0.326 nan 8.310 nan 0.000 0.462 187 A N 1.047 123.877 122.820 0.017 0.000 2.465 187 A HA 0.807 5.127 4.320 0.001 0.000 0.292 187 A C -0.575 177.016 177.584 0.011 0.000 1.041 187 A CA -0.625 51.420 52.037 0.014 0.000 0.718 187 A CB 1.527 20.545 19.000 0.030 0.000 1.266 187 A HN 0.929 nan 8.150 nan 0.000 0.403 188 T N 1.709 116.260 114.554 -0.005 0.000 2.893 188 T HA 0.686 5.036 4.350 0.001 0.000 0.291 188 T C -1.225 173.465 174.700 -0.016 0.000 1.028 188 T CA -0.394 61.705 62.100 -0.003 0.000 0.995 188 T CB 1.516 70.379 68.868 -0.010 0.000 1.051 188 T HN 0.926 nan 8.240 nan 0.000 0.470 189 L N 2.242 123.465 121.223 0.001 0.000 2.438 189 L HA 0.556 4.896 4.340 0.001 0.000 0.270 189 L C -1.048 175.808 176.870 -0.023 0.000 0.972 189 L CA -0.313 54.517 54.840 -0.017 0.000 0.831 189 L CB 1.702 43.794 42.059 0.055 0.000 1.273 189 L HN 0.631 nan 8.230 nan 0.000 0.405 190 E N 4.180 124.343 120.200 -0.061 0.000 2.166 190 E HA 0.561 4.912 4.350 0.001 0.000 0.275 190 E C -1.168 175.390 176.600 -0.070 0.000 0.941 190 E CA -0.563 55.818 56.400 -0.032 0.000 0.784 190 E CB 1.811 31.514 29.700 0.004 0.000 1.115 190 E HN 0.554 nan 8.360 nan 0.000 0.399 191 E N 2.009 122.203 120.200 -0.010 0.000 2.340 191 E HA 0.479 4.829 4.350 0.001 0.000 0.273 191 E C -0.629 176.003 176.600 0.052 0.000 0.891 191 E CA -0.878 55.516 56.400 -0.011 0.000 0.757 191 E CB 2.220 31.915 29.700 -0.009 0.000 1.231 191 E HN 0.200 nan 8.360 nan 0.000 0.439 192 R N 2.144 122.685 120.500 0.068 0.000 2.924 192 R HA 0.130 4.471 4.340 0.001 0.000 0.233 192 R C 0.299 176.639 176.300 0.067 0.000 1.685 192 R CA -0.129 56.024 56.100 0.088 0.000 1.462 192 R CB 0.490 30.879 30.300 0.147 0.000 1.542 192 R HN 0.395 nan 8.270 nan 0.000 0.667 193 K N 0.901 121.324 120.400 0.038 0.000 2.074 193 K HA -0.247 4.073 4.320 0.001 0.000 0.209 193 K C 1.349 177.967 176.600 0.030 0.000 1.048 193 K CA 2.258 58.562 56.287 0.028 0.000 0.926 193 K CB 0.223 32.736 32.500 0.022 0.000 0.713 193 K HN 0.341 nan 8.250 nan 0.000 0.444 194 E N 0.945 121.162 120.200 0.029 0.000 2.333 194 E HA -0.162 4.188 4.350 0.001 0.000 0.198 194 E C 0.828 177.444 176.600 0.026 0.000 1.007 194 E CA 1.369 57.783 56.400 0.023 0.000 0.845 194 E CB -0.095 29.616 29.700 0.018 0.000 0.766 194 E HN 0.233 nan 8.360 nan 0.000 0.507 195 D N 0.051 120.476 120.400 0.042 0.000 2.398 195 D HA 0.038 4.678 4.640 0.001 0.000 0.210 195 D C -0.138 176.206 176.300 0.074 0.000 1.094 195 D CA 0.070 54.099 54.000 0.049 0.000 0.839 195 D CB 0.185 41.016 40.800 0.052 0.000 0.963 195 D HN 0.160 nan 8.370 nan 0.000 0.506 196 Q N -0.099 119.738 119.800 0.062 0.000 2.457 196 Q HA -0.263 4.077 4.340 0.001 0.000 0.283 196 Q C -0.677 175.374 176.000 0.085 0.000 1.234 196 Q CA 0.599 56.431 55.803 0.048 0.000 0.877 196 Q CB -1.911 26.843 28.738 0.028 0.000 1.250 196 Q HN 0.443 nan 8.270 nan 0.000 0.481 197 Y N 1.032 121.316 120.300 -0.028 0.000 2.446 197 Y HA 0.693 5.244 4.550 0.000 0.000 0.338 197 Y C -0.163 175.713 175.900 -0.039 0.000 1.055 197 Y CA -0.975 57.104 58.100 -0.034 0.000 1.101 197 Y CB 1.185 39.626 38.460 -0.032 0.000 1.221 197 Y HN 0.152 nan 8.280 nan 0.000 0.460 198 M N 4.945 123.921 119.600 -1.041 0.000 2.389 198 M HA 0.408 4.888 4.480 0.001 0.000 0.291 198 M C -2.418 173.406 176.300 -0.792 0.000 1.128 198 M CA -0.893 53.954 55.300 -0.754 0.000 0.942 198 M CB 2.191 34.577 32.600 -0.357 0.000 1.783 198 M HN 0.641 nan 8.290 nan 0.000 0.501 199 K N 3.824 123.893 120.400 -0.552 0.000 2.507 199 K HA 0.661 4.981 4.320 0.001 0.000 0.252 199 K C -2.007 174.444 176.600 -0.248 0.000 0.943 199 K CA -0.517 55.560 56.287 -0.351 0.000 0.808 199 K CB 2.644 35.017 32.500 -0.211 0.000 1.142 199 K HN 1.031 nan 8.250 nan 0.000 0.426 200 M N 3.764 123.197 119.600 -0.278 0.000 2.205 200 M HA 0.311 4.792 4.480 0.001 0.000 0.344 200 M C -1.342 174.793 176.300 -0.275 0.000 1.085 200 M CA -0.110 55.020 55.300 -0.283 0.000 1.001 200 M CB 1.659 34.010 32.600 -0.415 0.000 1.626 200 M HN 0.513 nan 8.290 nan 0.000 0.442 201 T N 4.618 119.065 114.554 -0.177 0.000 2.786 201 T HA 0.571 4.921 4.350 0.001 0.000 0.283 201 T C -0.850 173.797 174.700 -0.089 0.000 0.992 201 T CA -0.507 61.518 62.100 -0.125 0.000 0.954 201 T CB 1.301 70.133 68.868 -0.059 0.000 0.934 201 T HN 0.503 nan 8.240 nan 0.000 0.440 202 V N 4.324 124.201 119.914 -0.063 0.000 2.540 202 V HA 0.463 4.583 4.120 0.001 0.000 0.302 202 V C -0.592 175.566 176.094 0.106 0.000 1.035 202 V CA -0.977 61.343 62.300 0.033 0.000 0.873 202 V CB 1.938 33.818 31.823 0.096 0.000 0.992 202 V HN 0.681 nan 8.190 nan 0.000 0.428 203 Q N 4.672 124.521 119.800 0.081 0.000 2.307 203 Q HA 0.718 5.058 4.340 0.001 0.000 0.262 203 Q C -1.007 175.041 176.000 0.080 0.000 0.961 203 Q CA -0.202 55.646 55.803 0.075 0.000 0.882 203 Q CB 2.406 31.169 28.738 0.042 0.000 1.264 203 Q HN 0.629 nan 8.270 nan 0.000 0.446 204 L N 0.669 121.942 121.223 0.082 0.000 2.283 204 L HA 0.617 4.957 4.340 0.001 0.000 0.259 204 L C -0.135 176.752 176.870 0.028 0.000 1.027 204 L CA -0.797 54.084 54.840 0.069 0.000 0.828 204 L CB 2.208 44.327 42.059 0.099 0.000 1.380 204 L HN 0.511 nan 8.230 nan 0.000 0.425 205 E N 0.338 120.550 120.200 0.021 0.000 2.278 205 E HA 0.366 4.717 4.350 0.001 0.000 0.272 205 E C -1.102 175.495 176.600 -0.004 0.000 0.890 205 E CA -0.562 55.834 56.400 -0.007 0.000 0.770 205 E CB 1.981 31.679 29.700 -0.003 0.000 1.212 205 E HN 0.680 nan 8.360 nan 0.000 0.415 206 T N 1.211 115.744 114.554 -0.035 0.000 2.754 206 T HA 0.098 4.448 4.350 0.001 0.000 0.286 206 T C 1.071 175.762 174.700 -0.015 0.000 0.997 206 T CA -0.429 61.660 62.100 -0.019 0.000 0.982 206 T CB 1.051 69.891 68.868 -0.047 0.000 1.027 206 T HN 0.451 nan 8.240 nan 0.000 0.529 207 Q N 0.387 120.182 119.800 -0.008 0.000 2.436 207 Q HA 0.044 4.385 4.340 0.001 0.000 0.209 207 Q C 0.757 176.750 176.000 -0.013 0.000 0.965 207 Q CA 0.685 56.481 55.803 -0.011 0.000 0.910 207 Q CB -0.228 28.501 28.738 -0.016 0.000 0.980 207 Q HN 0.609 nan 8.270 nan 0.000 0.491 208 N N 0.798 119.488 118.700 -0.017 0.000 2.321 208 N HA 0.070 4.811 4.740 0.001 0.000 0.242 208 N C -0.414 175.077 175.510 -0.032 0.000 1.141 208 N CA -0.051 52.988 53.050 -0.019 0.000 0.864 208 N CB 0.627 39.108 38.487 -0.010 0.000 1.100 208 N HN 0.155 nan 8.380 nan 0.000 0.510 209 K N -0.701 119.678 120.400 -0.034 0.000 3.209 209 K HA -0.131 4.189 4.320 0.001 0.000 0.289 209 K C 0.507 177.068 176.600 -0.064 0.000 1.191 209 K CA 0.686 56.949 56.287 -0.039 0.000 0.851 209 K CB -1.609 30.873 32.500 -0.029 0.000 1.242 209 K HN 0.313 nan 8.250 nan 0.000 0.480 210 G N 0.974 109.716 108.800 -0.096 0.000 2.390 210 G HA2 0.452 4.412 3.960 0.001 0.000 0.270 210 G HA3 0.452 4.412 3.960 0.001 0.000 0.270 210 G C -0.059 174.754 174.900 -0.146 0.000 1.211 210 G CA -0.588 44.416 45.100 -0.160 0.000 0.842 210 G HN 0.109 nan 8.290 nan 0.000 0.519 211 L N 2.616 123.759 121.223 -0.134 0.000 2.257 211 L HA 0.406 4.746 4.340 0.001 0.000 0.290 211 L C -0.145 176.668 176.870 -0.095 0.000 1.044 211 L CA -0.422 54.366 54.840 -0.087 0.000 0.810 211 L CB 1.156 43.184 42.059 -0.052 0.000 1.193 211 L HN 0.228 nan 8.230 nan 0.000 0.425 212 L N 2.693 123.882 121.223 -0.057 0.000 2.329 212 L HA 0.460 4.800 4.340 0.001 0.000 0.279 212 L C 0.044 176.965 176.870 0.084 0.000 1.014 212 L CA -0.244 54.591 54.840 -0.008 0.000 0.814 212 L CB 2.110 44.157 42.059 -0.021 0.000 1.257 212 L HN 0.489 nan 8.230 nan 0.000 0.424 213 S N 2.218 117.999 115.700 0.134 0.000 2.456 213 S HA 0.491 4.962 4.470 0.001 0.000 0.316 213 S C -1.581 173.194 174.600 0.291 0.000 1.089 213 S CA -0.463 57.837 58.200 0.168 0.000 1.101 213 S CB 0.707 63.977 63.200 0.116 0.000 0.995 213 S HN 0.465 nan 8.310 nan 0.000 0.468 214 W N 8.091 129.436 121.300 0.074 0.000 2.471 214 W HA 0.634 5.295 4.660 0.001 0.000 0.318 214 W C -1.932 174.623 176.519 0.061 0.000 1.034 214 W CA -1.614 55.783 57.345 0.088 0.000 1.224 214 W CB 0.681 30.188 29.460 0.078 0.000 1.335 214 W HN 0.390 nan 8.180 nan 0.000 0.452 215 I N 5.938 126.564 120.570 0.095 0.000 2.465 215 I HA 0.319 4.489 4.170 0.001 0.000 0.291 215 I C -0.345 175.695 176.117 -0.127 0.000 1.014 215 I CA -1.212 60.012 61.300 -0.126 0.000 1.093 215 I CB 1.621 39.616 38.000 -0.008 0.000 1.267 215 I HN 0.317 nan 8.210 nan 0.000 0.431 216 E N 4.617 124.643 120.200 -0.289 0.000 2.165 216 E HA 0.423 4.773 4.350 0.001 0.000 0.266 216 E C -0.844 175.668 176.600 -0.148 0.000 0.889 216 E CA -0.392 55.920 56.400 -0.146 0.000 0.756 216 E CB 2.886 32.423 29.700 -0.270 0.000 1.131 216 E HN 0.605 nan 8.360 nan 0.000 0.411 217 E N 2.753 122.917 120.200 -0.060 0.000 2.248 217 E HA 0.405 4.755 4.350 0.001 0.000 0.267 217 E C -1.226 175.324 176.600 -0.084 0.000 0.877 217 E CA -0.605 55.726 56.400 -0.114 0.000 0.759 217 E CB 1.234 30.909 29.700 -0.042 0.000 1.182 217 E HN 0.188 nan 8.360 nan 0.000 0.418 218 K N 2.088 122.391 120.400 -0.163 0.000 2.468 218 K HA 0.715 5.035 4.320 0.001 0.000 0.252 218 K C -0.921 175.662 176.600 -0.029 0.000 0.932 218 K CA -1.009 55.226 56.287 -0.087 0.000 0.794 218 K CB 2.317 34.755 32.500 -0.104 0.000 1.241 218 K HN 0.612 nan 8.250 nan 0.000 0.428 219 G N 2.033 110.873 108.800 0.067 0.000 2.632 219 G HA2 0.360 4.320 3.960 0.001 0.000 0.292 219 G HA3 0.360 4.320 3.960 0.001 0.000 0.292 219 G C -3.238 171.705 174.900 0.071 0.000 1.465 219 G CA -1.103 44.094 45.100 0.162 0.000 0.824 219 G HN 0.144 nan 8.290 nan 0.000 0.509 220 P HA 0.292 nan 4.420 nan 0.000 0.262 220 P C 1.106 178.411 177.300 0.009 0.000 1.199 220 P CA 1.976 65.088 63.100 0.020 0.000 0.763 220 P CB 1.014 32.724 31.700 0.016 0.000 0.790 221 G N 2.670 111.470 108.800 -0.000 0.000 2.241 221 G HA2 -0.251 3.710 3.960 0.001 0.000 0.244 221 G HA3 -0.251 3.710 3.960 0.001 0.000 0.244 221 G C 0.078 174.973 174.900 -0.008 0.000 0.998 221 G CA -0.442 44.654 45.100 -0.006 0.000 0.621 221 G HN 0.461 nan 8.290 nan 0.000 0.519 222 L N 1.086 122.307 121.223 -0.002 0.000 2.513 222 L HA 0.328 4.668 4.340 0.001 0.000 0.272 222 L C 0.823 177.673 176.870 -0.033 0.000 1.187 222 L CA -0.134 54.700 54.840 -0.010 0.000 0.895 222 L CB 0.499 42.561 42.059 0.005 0.000 1.147 222 L HN 0.048 nan 8.230 nan 0.000 0.483 223 K N 3.022 123.397 120.400 -0.042 0.000 2.126 223 K HA 0.265 4.585 4.320 0.001 0.000 0.257 223 K C -0.115 176.407 176.600 -0.129 0.000 1.007 223 K CA -0.367 55.883 56.287 -0.062 0.000 0.928 223 K CB 0.508 32.978 32.500 -0.049 0.000 1.013 223 K HN 0.327 nan 8.250 nan 0.000 0.473 224 R N 2.737 123.152 120.500 -0.141 0.000 2.309 224 R HA 0.171 4.511 4.340 0.001 0.000 0.331 224 R C -0.484 175.615 176.300 -0.335 0.000 1.116 224 R CA -0.090 55.844 56.100 -0.277 0.000 0.970 224 R CB -0.163 30.096 30.300 -0.068 0.000 1.024 224 R HN 0.475 nan 8.270 nan 0.000 0.472 225 N N 2.572 120.965 118.700 -0.513 0.000 2.242 225 N HA 0.372 5.112 4.740 0.001 0.000 0.292 225 N C -0.777 174.479 175.510 -0.423 0.000 1.125 225 N CA -0.817 52.003 53.050 -0.384 0.000 0.783 225 N CB 2.389 40.707 38.487 -0.281 0.000 1.558 225 N HN 0.274 nan 8.380 nan 0.000 0.472 226 R N 1.013 121.361 120.500 -0.253 0.000 2.589 226 R HA 0.470 4.810 4.340 0.001 0.000 0.293 226 R C -1.055 175.124 176.300 -0.202 0.000 0.963 226 R CA -0.659 55.437 56.100 -0.007 0.000 0.905 226 R CB 1.457 31.859 30.300 0.170 0.000 1.144 226 R HN 0.489 nan 8.270 nan 0.000 0.459 227 Y N 0.842 121.184 120.300 0.070 0.000 2.326 227 Y HA 0.320 4.870 4.550 0.001 0.000 0.331 227 Y C -0.273 175.651 175.900 0.040 0.000 0.962 227 Y CA -0.812 57.311 58.100 0.039 0.000 1.167 227 Y CB 1.929 40.407 38.460 0.030 0.000 1.148 227 Y HN 0.199 nan 8.280 nan 0.000 0.463 228 V N 4.058 124.011 119.914 0.065 0.000 2.417 228 V HA 0.428 4.548 4.120 0.001 0.000 0.291 228 V C -0.541 175.446 176.094 -0.177 0.000 1.024 228 V CA -0.815 61.405 62.300 -0.133 0.000 0.861 228 V CB 1.597 33.285 31.823 -0.225 0.000 0.985 228 V HN 0.752 nan 8.190 nan 0.000 0.436 229 N N 4.905 123.473 118.700 -0.220 0.000 2.621 229 N HA 0.375 5.115 4.740 0.001 0.000 0.271 229 N C -1.627 173.931 175.510 0.079 0.000 1.181 229 N CA -0.244 52.772 53.050 -0.056 0.000 0.805 229 N CB 1.006 39.523 38.487 0.049 0.000 1.351 229 N HN 0.540 nan 8.380 nan 0.000 0.539 230 F N 1.364 121.312 119.950 -0.004 0.000 2.444 230 F HA 0.336 4.864 4.527 0.001 0.000 0.342 230 F C 0.388 175.951 175.800 -0.395 0.000 1.121 230 F CA -1.041 56.808 58.000 -0.251 0.000 0.997 230 F CB 1.920 40.754 39.000 -0.276 0.000 1.130 230 F HN 0.109 nan 8.300 nan 0.000 0.454 231 Q N 3.802 123.448 119.800 -0.257 0.000 2.360 231 Q HA 0.390 4.731 4.340 0.001 0.000 0.254 231 Q C -1.183 174.602 176.000 -0.357 0.000 0.975 231 Q CA -0.060 55.622 55.803 -0.202 0.000 0.912 231 Q CB 1.011 29.690 28.738 -0.098 0.000 1.212 231 Q HN 0.415 nan 8.270 nan 0.000 0.452 232 F N -0.857 119.131 119.950 0.064 0.000 2.497 232 F HA 0.298 4.826 4.527 0.001 0.000 0.331 232 F C 1.798 177.610 175.800 0.020 0.000 1.060 232 F CA -0.677 57.343 58.000 0.033 0.000 0.989 232 F CB 1.255 40.286 39.000 0.053 0.000 1.245 232 F HN 0.530 nan 8.300 nan 0.000 0.486 233 T N -3.354 111.330 114.554 0.216 0.000 2.951 233 T HA -0.032 4.318 4.350 0.001 0.000 0.268 233 T C 0.584 175.348 174.700 0.106 0.000 1.073 233 T CA 0.756 62.925 62.100 0.114 0.000 1.134 233 T CB -0.286 68.628 68.868 0.077 0.000 0.884 233 T HN 0.290 nan 8.240 nan 0.000 0.479 234 S N 1.271 117.049 115.700 0.130 0.000 2.269 234 S HA 0.661 5.131 4.470 0.001 0.000 0.194 234 S C 0.373 175.030 174.600 0.094 0.000 1.547 234 S CA -0.380 57.865 58.200 0.075 0.000 1.186 234 S CB 0.485 63.698 63.200 0.021 0.000 1.069 234 S HN 1.093 nan 8.310 nan 0.000 0.473 235 G N 1.535 110.409 108.800 0.124 0.000 2.661 235 G HA2 0.108 4.068 3.960 0.001 0.000 0.685 235 G HA3 0.108 4.068 3.960 0.001 0.000 0.685 235 G C -0.620 174.437 174.900 0.262 0.000 1.298 235 G CA -0.353 44.833 45.100 0.143 0.000 0.855 235 G HN 0.859 nan 8.290 nan 0.000 0.560 236 S N -1.510 114.339 115.700 0.249 0.000 2.588 236 S HA 0.788 5.259 4.470 0.001 0.000 0.275 236 S C -1.427 173.351 174.600 0.298 0.000 1.130 236 S CA -0.249 58.128 58.200 0.295 0.000 0.855 236 S CB 1.698 64.996 63.200 0.164 0.000 1.116 236 S HN 1.950 nan 8.310 nan 0.000 0.472 237 L N 2.757 124.180 121.223 0.332 0.000 2.376 237 L HA 0.702 5.042 4.340 0.001 0.000 0.275 237 L C -0.460 176.488 176.870 0.130 0.000 0.987 237 L CA 0.130 55.138 54.840 0.280 0.000 0.828 237 L CB 1.629 43.958 42.059 0.449 0.000 1.249 237 L HN 0.869 nan 8.230 nan 0.000 0.409 238 E N 3.017 123.267 120.200 0.083 0.000 2.676 238 E HA 0.286 4.637 4.350 0.001 0.000 0.222 238 E C -0.814 175.786 176.600 -0.001 0.000 0.968 238 E CA -0.035 56.383 56.400 0.030 0.000 1.090 238 E CB 0.860 30.590 29.700 0.050 0.000 1.066 238 E HN 0.595 nan 8.360 nan 0.000 0.496 239 E N 0.355 120.548 120.200 -0.012 0.000 2.363 239 E HA 0.328 4.678 4.350 0.001 0.000 0.281 239 E C -1.664 174.834 176.600 -0.170 0.000 0.953 239 E CA -0.632 55.724 56.400 -0.074 0.000 0.778 239 E CB 1.862 31.525 29.700 -0.061 0.000 1.220 239 E HN -0.113 nan 8.360 nan 0.000 0.431 240 V N 5.018 124.781 119.914 -0.252 0.000 2.409 240 V HA 0.464 4.584 4.120 0.001 0.000 0.291 240 V C -1.986 173.843 176.094 -0.442 0.000 1.020 240 V CA -1.378 60.599 62.300 -0.539 0.000 0.848 240 V CB 1.329 32.979 31.823 -0.289 0.000 0.990 240 V HN 0.610 nan 8.190 nan 0.000 0.430 241 P HA 0.268 nan 4.420 nan 0.000 0.271 241 P C -0.506 176.689 177.300 -0.175 0.000 1.218 241 P CA -0.210 62.713 63.100 -0.295 0.000 0.780 241 P CB 1.062 32.609 31.700 -0.254 0.000 0.901 242 S N 1.218 116.867 115.700 -0.086 0.000 2.395 242 S HA 0.219 4.689 4.470 0.001 0.000 0.207 242 S C 0.906 175.499 174.600 -0.012 0.000 1.454 242 S CA -0.579 57.606 58.200 -0.026 0.000 1.211 242 S CB 0.381 63.578 63.200 -0.005 0.000 1.093 242 S HN 0.427 nan 8.310 nan 0.000 0.472 243 V N 0.408 120.321 119.914 -0.002 0.000 3.643 243 V HA 0.552 4.672 4.120 0.001 0.000 0.280 243 V C 0.848 176.954 176.094 0.020 0.000 1.351 243 V CA 0.581 62.885 62.300 0.007 0.000 1.073 243 V CB -0.196 31.632 31.823 0.008 0.000 0.863 243 V HN 0.582 nan 8.190 nan 0.000 0.436 244 G N 0.222 109.040 108.800 0.030 0.000 2.938 244 G HA2 0.524 4.484 3.960 0.001 0.000 0.258 244 G HA3 0.524 4.484 3.960 0.001 0.000 0.258 244 G C 0.028 174.955 174.900 0.045 0.000 1.356 244 G CA 0.187 45.310 45.100 0.038 0.000 1.052 244 G HN 0.882 nan 8.290 nan 0.000 0.550 245 V N -3.156 116.790 119.914 0.052 0.000 3.166 245 V HA 0.348 4.469 4.120 0.001 0.000 0.332 245 V C 0.453 176.592 176.094 0.074 0.000 1.434 245 V CA -0.300 62.035 62.300 0.059 0.000 1.121 245 V CB -0.563 31.291 31.823 0.052 0.000 1.062 245 V HN 0.651 nan 8.190 nan 0.000 0.489 246 N N 1.780 120.526 118.700 0.076 0.000 2.714 246 N HA -0.224 4.516 4.740 0.001 0.000 0.252 246 N C 0.264 175.825 175.510 0.085 0.000 1.014 246 N CA 1.389 54.489 53.050 0.083 0.000 0.735 246 N CB -0.593 37.952 38.487 0.095 0.000 0.924 246 N HN 0.880 nan 8.380 nan 0.000 0.540 247 K N 1.223 121.668 120.400 0.075 0.000 2.451 247 K HA -0.027 4.294 4.320 0.001 0.000 0.280 247 K C 0.664 177.313 176.600 0.081 0.000 1.020 247 K CA 0.078 56.411 56.287 0.076 0.000 1.008 247 K CB 0.323 32.860 32.500 0.061 0.000 0.917 247 K HN 0.227 nan 8.250 nan 0.000 0.478 248 N N 2.534 121.294 118.700 0.100 0.000 2.741 248 N HA -0.278 4.463 4.740 0.001 0.000 0.250 248 N C 0.668 176.239 175.510 0.103 0.000 1.115 248 N CA 1.014 54.128 53.050 0.107 0.000 0.724 248 N CB -1.381 37.155 38.487 0.082 0.000 1.090 248 N HN 0.720 nan 8.380 nan 0.000 0.558 249 I N -0.615 120.013 120.570 0.098 0.000 2.286 249 I HA -0.206 3.964 4.170 0.001 0.000 0.248 249 I C 1.792 177.860 176.117 -0.082 0.000 1.115 249 I CA 1.362 62.663 61.300 0.001 0.000 1.392 249 I CB -0.057 37.919 38.000 -0.039 0.000 1.065 249 I HN 0.058 nan 8.210 nan 0.000 0.418 250 F N 0.391 120.366 119.950 0.040 0.000 2.234 250 F HA -0.145 4.382 4.527 0.001 0.000 0.299 250 F C 2.164 177.979 175.800 0.025 0.000 1.087 250 F CA 1.163 59.177 58.000 0.023 0.000 1.340 250 F CB -0.358 38.646 39.000 0.007 0.000 1.031 250 F HN -0.006 nan 8.300 nan 0.000 0.500 251 L N -0.246 121.085 121.223 0.179 0.000 2.141 251 L HA -0.224 4.116 4.340 0.001 0.000 0.209 251 L C 2.324 179.242 176.870 0.080 0.000 1.094 251 L CA 1.310 56.226 54.840 0.127 0.000 0.763 251 L CB -0.477 41.650 42.059 0.113 0.000 0.908 251 L HN 0.070 nan 8.230 nan 0.000 0.437 252 K N -0.215 120.216 120.400 0.052 0.000 2.097 252 K HA -0.241 4.080 4.320 0.001 0.000 0.206 252 K C 1.674 178.286 176.600 0.020 0.000 1.049 252 K CA 1.867 58.171 56.287 0.029 0.000 0.933 252 K CB -0.173 32.336 32.500 0.015 0.000 0.717 252 K HN 0.288 nan 8.250 nan 0.000 0.442 253 D N 0.716 121.116 120.400 0.001 0.000 2.117 253 D HA -0.198 4.442 4.640 0.001 0.000 0.198 253 D C 2.057 178.367 176.300 0.017 0.000 0.982 253 D CA 1.112 55.126 54.000 0.024 0.000 0.828 253 D CB 0.118 40.908 40.800 -0.016 0.000 0.967 253 D HN 0.136 nan 8.370 nan 0.000 0.464 254 Q N -0.172 119.644 119.800 0.027 0.000 2.124 254 Q HA -0.193 4.148 4.340 0.001 0.000 0.202 254 Q C 1.269 177.301 176.000 0.053 0.000 0.977 254 Q CA 1.665 57.495 55.803 0.044 0.000 0.850 254 Q CB -0.002 28.805 28.738 0.115 0.000 0.901 254 Q HN 0.317 nan 8.270 nan 0.000 0.429 255 D N 0.394 120.815 120.400 0.035 0.000 2.123 255 D HA -0.165 4.476 4.640 0.001 0.000 0.196 255 D C 1.858 178.126 176.300 -0.054 0.000 0.992 255 D CA 1.138 55.138 54.000 -0.001 0.000 0.833 255 D CB -0.165 40.643 40.800 0.014 0.000 0.954 255 D HN 0.387 nan 8.370 nan 0.000 0.455 256 I N 0.130 120.678 120.570 -0.037 0.000 2.179 256 I HA -0.252 3.918 4.170 0.001 0.000 0.242 256 I C 2.259 178.288 176.117 -0.148 0.000 1.088 256 I CA 0.619 61.889 61.300 -0.050 0.000 1.357 256 I CB -0.230 37.801 38.000 0.052 0.000 1.051 256 I HN -0.096 nan 8.210 nan 0.000 0.409 257 F N 1.404 121.084 119.950 -0.451 0.000 2.126 257 F HA -0.205 4.323 4.527 0.000 0.000 0.299 257 F C 2.329 177.909 175.800 -0.366 0.000 1.096 257 F CA 1.524 59.183 58.000 -0.568 0.000 1.255 257 F CB -0.485 38.134 39.000 -0.636 0.000 0.997 257 F HN -0.225 nan 8.300 nan 0.000 0.479 258 V N 0.476 120.182 119.914 -0.347 0.000 2.407 258 V HA -0.284 3.837 4.120 0.001 0.000 0.248 258 V C 2.472 178.268 176.094 -0.496 0.000 1.055 258 V CA 1.859 63.873 62.300 -0.477 0.000 1.049 258 V CB -0.694 30.952 31.823 -0.295 0.000 0.662 258 V HN 0.349 nan 8.190 nan 0.000 0.455 259 Q N 0.093 119.684 119.800 -0.348 0.000 2.124 259 Q HA -0.208 4.132 4.340 0.001 0.000 0.202 259 Q C 2.274 178.103 176.000 -0.285 0.000 0.977 259 Q CA 1.507 57.143 55.803 -0.278 0.000 0.850 259 Q CB -0.292 28.344 28.738 -0.169 0.000 0.901 259 Q HN 0.636 nan 8.270 nan 0.000 0.429 260 K N 0.212 120.410 120.400 -0.337 0.000 2.057 260 K HA -0.018 4.303 4.320 0.001 0.000 0.206 260 K C 2.257 178.591 176.600 -0.444 0.000 1.050 260 K CA 0.656 56.753 56.287 -0.316 0.000 0.935 260 K CB -0.085 32.253 32.500 -0.270 0.000 0.715 260 K HN 0.139 nan 8.250 nan 0.000 0.439 261 L N 0.884 121.673 121.223 -0.723 0.000 2.131 261 L HA -0.143 4.197 4.340 0.001 0.000 0.210 261 L C 1.975 178.599 176.870 -0.410 0.000 1.092 261 L CA 0.950 55.276 54.840 -0.857 0.000 0.759 261 L CB -0.296 40.893 42.059 -1.451 0.000 0.903 261 L HN 0.181 nan 8.230 nan 0.000 0.435 262 L N -0.693 120.336 121.223 -0.324 0.000 2.599 262 L HA -0.008 4.333 4.340 0.001 0.000 0.230 262 L C 0.343 177.154 176.870 -0.098 0.000 1.141 262 L CA -0.022 54.730 54.840 -0.147 0.000 0.877 262 L CB -0.384 41.539 42.059 -0.226 0.000 1.009 262 L HN 0.247 nan 8.230 nan 0.000 0.447 263 D N 1.153 121.478 120.400 -0.126 0.000 2.699 263 D HA -0.234 4.406 4.640 0.001 0.000 0.239 263 D C 0.682 176.944 176.300 -0.063 0.000 1.136 263 D CA 0.766 54.721 54.000 -0.074 0.000 0.668 263 D CB -0.621 40.163 40.800 -0.026 0.000 1.060 263 D HN 0.450 nan 8.370 nan 0.000 0.429 264 Q N -0.890 118.857 119.800 -0.089 0.000 2.155 264 Q HA 0.281 4.621 4.340 0.001 0.000 0.220 264 Q C -0.303 175.661 176.000 -0.060 0.000 0.819 264 Q CA -0.178 55.583 55.803 -0.070 0.000 1.032 264 Q CB 1.449 30.135 28.738 -0.087 0.000 1.151 264 Q HN 0.170 nan 8.270 nan 0.000 0.487 265 V N 1.752 121.632 119.914 -0.057 0.000 2.417 265 V HA 0.224 4.345 4.120 0.001 0.000 0.291 265 V C 0.383 176.462 176.094 -0.025 0.000 1.024 265 V CA -0.835 61.442 62.300 -0.039 0.000 0.861 265 V CB 1.630 33.432 31.823 -0.035 0.000 0.985 265 V HN 0.309 nan 8.190 nan 0.000 0.436 266 S N 4.109 119.797 115.700 -0.020 0.000 2.573 266 S HA 0.321 4.791 4.470 0.001 0.000 0.277 266 S C 1.444 176.036 174.600 -0.014 0.000 1.346 266 S CA 0.181 58.372 58.200 -0.016 0.000 1.034 266 S CB 1.299 64.489 63.200 -0.016 0.000 0.879 266 S HN 1.170 nan 8.310 nan 0.000 0.528 267 A N 1.899 124.713 122.820 -0.011 0.000 1.940 267 A HA -0.153 4.168 4.320 0.001 0.000 0.219 267 A C 2.210 179.783 177.584 -0.020 0.000 1.176 267 A CA 1.648 53.678 52.037 -0.011 0.000 0.631 267 A CB -1.149 17.846 19.000 -0.008 0.000 0.814 267 A HN 1.053 nan 8.150 nan 0.000 0.446 268 E N -0.410 119.777 120.200 -0.021 0.000 2.106 268 E HA -0.226 4.124 4.350 0.001 0.000 0.192 268 E C 1.057 177.638 176.600 -0.031 0.000 0.984 268 E CA 1.310 57.694 56.400 -0.027 0.000 0.806 268 E CB -0.449 29.237 29.700 -0.024 0.000 0.750 268 E HN 0.449 nan 8.360 nan 0.000 0.458 269 D N 1.111 121.496 120.400 -0.025 0.000 2.117 269 D HA -0.068 4.573 4.640 0.001 0.000 0.198 269 D C 2.176 178.461 176.300 -0.025 0.000 0.982 269 D CA 0.810 54.795 54.000 -0.024 0.000 0.828 269 D CB -0.162 40.628 40.800 -0.016 0.000 0.967 269 D HN 0.213 nan 8.370 nan 0.000 0.464 270 L N 0.531 121.742 121.223 -0.021 0.000 2.046 270 L HA -0.133 4.208 4.340 0.001 0.000 0.208 270 L C 2.476 179.304 176.870 -0.070 0.000 1.077 270 L CA 1.157 55.984 54.840 -0.022 0.000 0.747 270 L CB -0.378 41.679 42.059 -0.003 0.000 0.896 270 L HN -0.017 nan 8.230 nan 0.000 0.432 271 A N -0.088 122.690 122.820 -0.070 0.000 1.898 271 A HA -0.136 4.184 4.320 0.001 0.000 0.216 271 A C 2.519 180.039 177.584 -0.106 0.000 1.181 271 A CA 1.622 53.602 52.037 -0.096 0.000 0.620 271 A CB -0.680 18.280 19.000 -0.067 0.000 0.819 271 A HN 0.393 nan 8.150 nan 0.000 0.442 272 A N -0.349 122.423 122.820 -0.079 0.000 1.902 272 A HA -0.182 4.139 4.320 0.001 0.000 0.217 272 A C 2.047 179.577 177.584 -0.091 0.000 1.181 272 A CA 1.804 53.795 52.037 -0.077 0.000 0.623 272 A CB -0.519 18.445 19.000 -0.059 0.000 0.818 272 A HN 0.680 nan 8.150 nan 0.000 0.443 273 E N -0.167 119.981 120.200 -0.087 0.000 2.047 273 E HA -0.232 4.118 4.350 0.001 0.000 0.191 273 E C 2.097 178.613 176.600 -0.141 0.000 0.987 273 E CA 1.441 57.789 56.400 -0.088 0.000 0.799 273 E CB -0.160 29.517 29.700 -0.039 0.000 0.752 273 E HN 0.600 nan 8.360 nan 0.000 0.449 274 K N 0.914 121.172 120.400 -0.237 0.000 2.063 274 K HA -0.228 4.092 4.320 0.001 0.000 0.208 274 K C 2.270 178.690 176.600 -0.301 0.000 1.048 274 K CA 1.664 57.677 56.287 -0.456 0.000 0.928 274 K CB -0.075 32.029 32.500 -0.660 0.000 0.713 274 K HN -0.050 nan 8.250 nan 0.000 0.442 275 K N 0.714 121.000 120.400 -0.190 0.000 2.057 275 K HA -0.188 4.132 4.320 0.001 0.000 0.207 275 K C 2.315 178.892 176.600 -0.038 0.000 1.049 275 K CA 1.351 57.577 56.287 -0.101 0.000 0.931 275 K CB -0.101 32.347 32.500 -0.086 0.000 0.714 275 K HN 0.055 nan 8.250 nan 0.000 0.440 276 R N 0.730 121.193 120.500 -0.061 0.000 2.066 276 R HA -0.089 4.252 4.340 0.001 0.000 0.232 276 R C 2.283 178.580 176.300 -0.005 0.000 1.131 276 R CA 1.520 57.600 56.100 -0.034 0.000 0.955 276 R CB -0.306 29.941 30.300 -0.089 0.000 0.851 276 R HN 0.259 nan 8.270 nan 0.000 0.432 277 I N 0.750 121.300 120.570 -0.034 0.000 2.163 277 I HA -0.335 3.836 4.170 0.001 0.000 0.243 277 I C 2.313 178.512 176.117 0.137 0.000 1.085 277 I CA 1.239 62.563 61.300 0.041 0.000 1.347 277 I CB -0.144 37.929 38.000 0.122 0.000 1.044 277 I HN 0.242 nan 8.210 nan 0.000 0.408 278 M N -0.762 118.911 119.600 0.123 0.000 2.254 278 M HA -0.186 4.294 4.480 0.001 0.000 0.265 278 M C 2.312 178.792 176.300 0.300 0.000 1.066 278 M CA 1.580 57.032 55.300 0.253 0.000 1.123 278 M CB -1.600 31.105 32.600 0.175 0.000 1.388 278 M HN 0.372 nan 8.290 nan 0.000 0.425 279 H N -0.601 118.526 119.070 0.095 0.000 2.353 279 H HA -0.142 4.415 4.556 0.001 0.000 0.300 279 H C 1.920 177.257 175.328 0.014 0.000 1.090 279 H CA 1.937 58.008 56.048 0.038 0.000 1.327 279 H CB 0.356 30.112 29.762 -0.010 0.000 1.383 279 H HN 0.340 nan 8.280 nan 0.000 0.508 280 C N 0.688 119.971 119.300 -0.029 0.000 2.446 280 C HA -0.083 4.377 4.460 0.001 0.000 0.277 280 C C 3.138 178.079 174.990 -0.082 0.000 1.275 280 C CA 0.493 59.444 59.018 -0.111 0.000 1.727 280 C CB -1.042 26.649 27.740 -0.082 0.000 2.010 280 C HN 0.492 nan 8.230 nan 0.000 0.486 281 L N 0.868 122.141 121.223 0.083 0.000 2.131 281 L HA -0.043 4.298 4.340 0.001 0.000 0.210 281 L C 2.765 179.729 176.870 0.157 0.000 1.092 281 L CA 1.613 56.570 54.840 0.194 0.000 0.759 281 L CB -0.971 41.346 42.059 0.430 0.000 0.903 281 L HN 0.519 nan 8.230 nan 0.000 0.435 282 G N -0.136 108.695 108.800 0.052 0.000 2.402 282 G HA2 -0.187 3.773 3.960 0.001 0.000 0.216 282 G HA3 -0.187 3.773 3.960 0.001 0.000 0.216 282 G C 1.630 176.347 174.900 -0.305 0.000 1.162 282 G CA 0.393 45.259 45.100 -0.389 0.000 0.777 282 G HN 0.206 nan 8.290 nan 0.000 0.539 283 L N 0.566 121.612 121.223 -0.295 0.000 2.056 283 L HA -0.032 4.308 4.340 0.001 0.000 0.207 283 L C 3.427 180.212 176.870 -0.141 0.000 1.078 283 L CA 0.956 55.661 54.840 -0.226 0.000 0.749 283 L CB -0.388 41.523 42.059 -0.247 0.000 0.901 283 L HN 0.312 nan 8.230 nan 0.000 0.433 284 A N -0.823 121.862 122.820 -0.225 0.000 1.908 284 A HA -0.269 4.051 4.320 0.001 0.000 0.218 284 A C 2.541 179.958 177.584 -0.279 0.000 1.181 284 A CA 2.208 54.001 52.037 -0.407 0.000 0.627 284 A CB -0.776 17.544 19.000 -1.135 0.000 0.818 284 A HN 0.398 nan 8.150 nan 0.000 0.445 285 S N -0.355 115.290 115.700 -0.092 0.000 2.356 285 S HA -0.193 4.278 4.470 0.001 0.000 0.223 285 S C 1.695 176.310 174.600 0.025 0.000 1.032 285 S CA 1.734 60.040 58.200 0.177 0.000 1.005 285 S CB -0.534 62.807 63.200 0.235 0.000 0.867 285 S HN 0.571 nan 8.310 nan 0.000 0.449 286 D N 1.173 121.542 120.400 -0.053 0.000 2.117 286 D HA -0.032 4.609 4.640 0.001 0.000 0.197 286 D C 1.932 178.210 176.300 -0.036 0.000 0.987 286 D CA 1.108 55.073 54.000 -0.058 0.000 0.829 286 D CB -0.432 40.316 40.800 -0.085 0.000 0.961 286 D HN 0.464 nan 8.370 nan 0.000 0.460 287 I N 0.807 121.369 120.570 -0.013 0.000 2.208 287 I HA -0.293 3.877 4.170 0.001 0.000 0.245 287 I C 2.624 178.741 176.117 -0.000 0.000 1.097 287 I CA 1.069 62.389 61.300 0.035 0.000 1.363 287 I CB -0.232 37.831 38.000 0.104 0.000 1.051 287 I HN 0.013 nan 8.210 nan 0.000 0.413 288 Q N 1.357 121.084 119.800 -0.121 0.000 2.124 288 Q HA -0.237 4.103 4.340 0.001 0.000 0.202 288 Q C 2.107 177.893 176.000 -0.358 0.000 0.977 288 Q CA 1.577 57.019 55.803 -0.602 0.000 0.850 288 Q CB 0.097 28.463 28.738 -0.621 0.000 0.901 288 Q HN 0.436 nan 8.270 nan 0.000 0.429 289 K N 0.042 120.344 120.400 -0.163 0.000 2.097 289 K HA -0.086 4.235 4.320 0.001 0.000 0.205 289 K C 2.104 178.662 176.600 -0.070 0.000 1.050 289 K CA 1.084 57.310 56.287 -0.102 0.000 0.938 289 K CB -0.034 32.432 32.500 -0.056 0.000 0.718 289 K HN 0.269 nan 8.250 nan 0.000 0.442 290 L N 0.803 121.997 121.223 -0.047 0.000 2.141 290 L HA -0.134 4.206 4.340 0.001 0.000 0.209 290 L C 1.467 178.334 176.870 -0.004 0.000 1.094 290 L CA 0.300 55.130 54.840 -0.017 0.000 0.763 290 L CB -0.318 41.741 42.059 -0.000 0.000 0.908 290 L HN 0.237 nan 8.230 nan 0.000 0.437 291 C N 0.000 119.301 119.300 0.002 0.000 2.653 291 C HA 0.000 4.460 4.460 0.001 0.000 0.325 291 C CA 0.000 59.054 59.018 0.060 0.000 1.963 291 C CB 0.000 27.888 27.740 0.247 0.000 2.134 291 C HN 0.000 nan 8.230 nan 0.000 0.568